rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~7~-(3-chlorophenyl)-N~3~-cyclohexyl-1-oxo-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~7~-(3-chlorophenyl)-N~3~-cyclohexyl-1-oxo-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~7~-(3-chlorophenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4248 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~7~-(3-chlorophenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 646.23 |
| Molecular Formula: | C36 H44 Cl N5 O4 |
| Smiles: | C1CCC(CC1)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)[Cl])=O)[C@@H]2C(N1CCCN1CCN(CC1)Cc1ccccc1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.3918 |
| logD: | 3.8918 |
| logSw: | -4.5132 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.298 |
| InChI Key: | RWSGJJCXYJFSJF-WVPVEWQTSA-N |