rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~3~-(2,3-dimethylcyclohexyl)-N~7~-(4-methoxyphenyl)-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~3~-(2,3-dimethylcyclohexyl)-N~7~-(4-methoxyphenyl)-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~3~-(2,3-dimethylcyclohexyl)-N~7~-(4-methoxyphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-2880 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[3-(4-benzylpiperazin-1-yl)propyl]-N~3~-(2,3-dimethylcyclohexyl)-N~7~-(4-methoxyphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 669.87 |
| Molecular Formula: | C39 H51 N5 O5 |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(cc4)OC)=O)[C@@H]2C(N1CCCN1CCN(CC1)Cc1ccccc1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.6131 |
| logD: | 3.113 |
| logSw: | -3.9704 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 87.232 |
| InChI Key: | XHKPGSIBOOBQIH-BXKMAJQYSA-N |