rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlori de (1/1)
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlori de (1/1)
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlori de (1/1)
Compound characteristics
| Compound ID: | C073-3593 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlori de (1/1) |
| Molecular Weight: | 646.29 |
| Molecular Formula: | C33 H47 N5 O4 S |
| Salt: | HCl |
| Smiles: | CCN1CCN(CC1)CCN1C(C(NC2CCCC(C)C2C)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C1=O)O3 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.802 |
| logD: | 2.0095 |
| logSw: | -3.4387 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.685 |
| InChI Key: | JILZOJYEDAWQGU-NVTUMGHTSA-N |