rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3569 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 619.22 |
| Molecular Formula: | C31 H42 N4 O5 S |
| Salt: | HCl |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C(N1CCN1CCOCC1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.544 |
| logD: | 2.5099 |
| logSw: | -2.8864 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 84.056 |
| InChI Key: | OESYZHCBLYCMPU-WZCNLMSWSA-N |