Chemical : (1-Chloro-4-methylisoquinolin-3-yl)(4-methylpiperazin-1-yl)methanone
Casrn : 89929-00-0 |
MolName : (1-Chloro-4-methylisoquinolin-3-yl)(4-methylpiperazin-1-yl)methanone |
MolecularFormula : C16H18N3OCl |
Smiles : Cc(c1ccccc11)c(C(N2CCN(C)CC2)=O)nc1Cl |
InChI : InChI=1S/C16H18ClN3O/c1-11-12-5-3-4-6-13(12)15(17)18-14(11)16(21)20-9-7-19(2)8-10-20/h3-6H,7-10H2,1-2H3 |
InChIK : FUTOVCUNPYZVNM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 87ac3d8203ad79de |
TotalMolweight : 303.792 |
Molweight : 303.792 |
MonoisotopicMass : 303.113839 |
CLogP : 2.7381 |
CLogS : -2.506 |
H Acceptors : 4 |
TotalSurfaceArea : 226.45 |
Relative PSA : 0.13738 |
PolarSurfaceArea : 36.44 |
Druglikeness : 8.4023 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.27411 |
Molecular Complexity : 0.82757 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
2 Click to Load Molecule - (1-Chloro-4-methylisoquinolin-3-yl)(4-methylpiperazin-1-yl)methanone
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