rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chloride (1/1)
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chloride (1/1)
rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chloride (1/1)
Compound characteristics
| Compound ID: | C073-4680 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chloride (1/1) |
| Molecular Weight: | 696.72 |
| Molecular Formula: | C37 H46 Cl N5 O4 |
| Salt: | HCl |
| Smiles: | Cc1ccc(cc1[Cl])NC([C@@H]1[C@@H]2C(N(CCCN3CCN(CC3)Cc3ccccc3)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.0285 |
| logD: | 4.5284 |
| logSw: | -5.1412 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.298 |
| InChI Key: | YESPVLNKGUSKRG-BGMMUDAXSA-N |