rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propyl]-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)-N~3~-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propyl]-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)-N~3~-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propyl]-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: | C073-4948 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 577.77 |
| Molecular Formula: | C33 H47 N5 O4 |
| Smiles: | CC(C)c1ccc(cc1)NC([C@@H]1[C@@H]2C(N(CCCN3CCN(C)CC3)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.4782 |
| logD: | 2.6459 |
| logSw: | -3.7629 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.234 |
| InChI Key: | QDBCHNAAAFNMMC-YOIFBMPCSA-N |