ST50047994
CAS Number: 6239-34-5
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CC(C)c1ccc(/C=C(/C(NCCCN2CCOCC2)=O)\NC(c2ccc(C)cc2)=O)cc1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C27H35N3O3
Molecular Weight
449.593
Drug-likeness
4.6832
CAS
6239-34-5
InChI key
UYANBYBQRDOCTD-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(/C=C(/C(NCCCN2CCOCC2)=O)\NC(c2ccc(C)cc2)=O)cc1
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 6239-34-5 |
| Molecule Name | ST50047994 |
| Molecular Formula | C27H35N3O3 |
| SMILES | CC(C)c1ccc(/C=C(/C(NCCCN2CCOCC2)=O)\NC(c2ccc(C)cc2)=O)cc1 |
| InChI | InChI=1S/C27H35N3O3/c1-20(2)23-11-7-22(8-12-23)19-25(29-26(31)24-9-5-21(3)6-10-24)27(32)28-13-4-14-30-15-17-33-18-16-30/h5-12,19-20H,4,13-18H2,1-3H3,(H,28,32)(H,29,31) |
| InChI Key | UYANBYBQRDOCTD-UHFFFAOYSA-N |
| CanonicalSyTyLFy | b3a6e5d9d8973c55 |
| TotalMolweight | 449.593 |
| Molecular Weight | 449.593 |
| MonoisotopicMass | 449.267842 |
| CLogP | 4.3692 |
| CLogS | -4.341 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 368.55 |
| Relative PSA | 0.16972 |
| PolarSurfaceArea | 70.67 |
| Drug-likeness | 4.6832 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.51515 |
| Molecula Flexibility | 0.51827 |
| Molecular Complexity | 0.72413 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 7 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| Property | Value |
| CAS Number | 6239-34-5 |
| Molecule Name | ST50047994 |
| Molecular Formula | C27H35N3O3 |
| SMILES | CC(C)c1ccc(/C=C(/C(NCCCN2CCOCC2)=O)\NC(c2ccc(C)cc2)=O)cc1 |
| InChI | InChI=1S/C27H35N3O3/c1-20(2)23-11-7-22(8-12-23)19-25(29-26(31)24-9-5-21(3)6-10-24)27(32)28-13-4-14-30-15-17-33-18-16-30/h5-12,19-20H,4,13-18H2,1-3H3,(H,28,32)(H,29,31) |
| InChI Key | UYANBYBQRDOCTD-UHFFFAOYSA-N |
| CanonicalSyTyLFy | b3a6e5d9d8973c55 |
| TotalMolweight | 449.593 |
| Molecular Weight | 449.593 |
| MonoisotopicMass | 449.267842 |
| CLogP | 4.3692 |
| CLogS | -4.341 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 368.55 |
| Relative PSA | 0.16972 |
| PolarSurfaceArea | 70.67 |
| Drug-likeness | 4.6832 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.51515 |
| Molecula Flexibility | 0.51827 |
| Molecular Complexity | 0.72413 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 7 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| Property | Value |
| CAS Number | 6239-34-5 |
| Molecule Name | ST50047994 |
| Molecular Formula | C27H35N3O3 |
| SMILES | CC(C)c1ccc(/C=C(/C(NCCCN2CCOCC2)=O)\NC(c2ccc(C)cc2)=O)cc1 |
| InChI | InChI=1S/C27H35N3O3/c1-20(2)23-11-7-22(8-12-23)19-25(29-26(31)24-9-5-21(3)6-10-24)27(32)28-13-4-14-30-15-17-33-18-16-30/h5-12,19-20H,4,13-18H2,1-3H3,(H,28,32)(H,29,31) |
| InChI Key | UYANBYBQRDOCTD-UHFFFAOYSA-N |
| CanonicalSyTyLFy | b3a6e5d9d8973c55 |
| TotalMolweight | 449.593 |
| Molecular Weight | 449.593 |
| MonoisotopicMass | 449.267842 |
| CLogP | 4.3692 |
| CLogS | -4.341 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 368.55 |
| Relative PSA | 0.16972 |
| PolarSurfaceArea | 70.67 |
| Drug-likeness | 4.6832 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.51515 |
| Molecula Flexibility | 0.51827 |
| Molecular Complexity | 0.72413 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 7 |
| 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 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |