rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3672 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 681.92 |
| Molecular Formula: | C41 H55 N5 O4 |
| Smiles: | CC(C)c1ccc(cc1)NC([C@@H]1[C@@H]2C(N(CCCN3CCN(CC3)Cc3ccccc3)C(C(NC3CCCC(C)C3C)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.9689 |
| logD: | 4.4688 |
| logSw: | -4.536 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.688 |
| InChI Key: | AQYKZMJHZURQSK-FDQUCQLYSA-N |