4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]benzamide
Formula:C31H34N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]benzamide |
| MolecularFormula | C31H34N4O3 |
| Smiles | O=C(COc1ccc(/C=N\NC(c2ccc(CN(CC3)Cc4c3cccc4)cc2)=O)cc1)N1CCCCC1 |
| InChI | InChI=1S/C31H34N4O3/c36-30(35-17-4-1-5-18-35)23-38-29-14-10-24(11-15-29)20-32-33-31(37)27-12-8-25(9-13-27)21-34-19-16-26-6-2-3-7-28(26)22-34/h2-3,6-15,20H,1,4-5,16-19,21-23H2,(H,33,37) |
| InChIK | OGRTWDAFESMAQC-UHFFFAOYSA-N |
| TotalMolweight | 510.636 |
| Molweight | 510.636 |
| MonoisotopicMass | 510.263091 |
| CLogP | 4.7516 |
| CLogS | -5.286 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 405.7 |
| Relative PSA | 0.16305 |
| PolarSurfaceArea | 74.24 |
| Druglikeness | 4.6105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]benzamide | 2 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]benzamide
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