AC1MFBEL
CAS Number: 6239-38-9
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C29H31N3O4
Molecular Weight
485.582
Drug-likeness
5.2289
CAS
6239-38-9
InChI key
TULOTIJPEHETEA-UHFFFAOYSA-N
SMILES
Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 6239-38-9 |
| Molecule Name | AC1MFBEL |
| Molecular Formula | C29H31N3O4 |
| SMILES | Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O |
| InChI | InChI=1S/C29H31N3O4/c1-22-10-12-24(13-11-22)28(33)31-27(29(34)30-14-15-32-16-18-35-19-17-32)21-23-6-5-9-26(20-23)36-25-7-3-2-4-8-25/h2-13,20-21H,14-19H2,1H3,(H,30,34)(H,31,33) |
| InChI Key | TULOTIJPEHETEA-UHFFFAOYSA-N |
| CanonicalSyTyLFy | e06437bde3640ea8 |
| TotalMolweight | 485.582 |
| Molecular Weight | 485.582 |
| MonoisotopicMass | 485.231457 |
| CLogP | 4.1234 |
| CLogS | -5.497 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 387.53 |
| Relative PSA | 0.18721 |
| PolarSurfaceArea | 79.9 |
| Drug-likeness | 5.2289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.5 |
| Molecula Flexibility | 0.50352 |
| Molecular Complexity | 0.76113 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| Property | Value |
| CAS Number | 6239-38-9 |
| Molecule Name | AC1MFBEL |
| Molecular Formula | C29H31N3O4 |
| SMILES | Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O |
| InChI | InChI=1S/C29H31N3O4/c1-22-10-12-24(13-11-22)28(33)31-27(29(34)30-14-15-32-16-18-35-19-17-32)21-23-6-5-9-26(20-23)36-25-7-3-2-4-8-25/h2-13,20-21H,14-19H2,1H3,(H,30,34)(H,31,33) |
| InChI Key | TULOTIJPEHETEA-UHFFFAOYSA-N |
| CanonicalSyTyLFy | e06437bde3640ea8 |
| TotalMolweight | 485.582 |
| Molecular Weight | 485.582 |
| MonoisotopicMass | 485.231457 |
| CLogP | 4.1234 |
| CLogS | -5.497 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 387.53 |
| Relative PSA | 0.18721 |
| PolarSurfaceArea | 79.9 |
| Drug-likeness | 5.2289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.5 |
| Molecula Flexibility | 0.50352 |
| Molecular Complexity | 0.76113 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| Property | Value |
| CAS Number | 6239-38-9 |
| Molecule Name | AC1MFBEL |
| Molecular Formula | C29H31N3O4 |
| SMILES | Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O |
| InChI | InChI=1S/C29H31N3O4/c1-22-10-12-24(13-11-22)28(33)31-27(29(34)30-14-15-32-16-18-35-19-17-32)21-23-6-5-9-26(20-23)36-25-7-3-2-4-8-25/h2-13,20-21H,14-19H2,1H3,(H,30,34)(H,31,33) |
| InChI Key | TULOTIJPEHETEA-UHFFFAOYSA-N |
| CanonicalSyTyLFy | e06437bde3640ea8 |
| TotalMolweight | 485.582 |
| Molecular Weight | 485.582 |
| MonoisotopicMass | 485.231457 |
| CLogP | 4.1234 |
| CLogS | -5.497 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 387.53 |
| Relative PSA | 0.18721 |
| PolarSurfaceArea | 79.9 |
| Drug-likeness | 5.2289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.5 |
| Molecula Flexibility | 0.50352 |
| Molecular Complexity | 0.76113 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |