rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4612 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-N~3~-cyclohexyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 535.04 |
| Molecular Formula: | C29 H31 Cl N4 O4 |
| Smiles: | Cc1ccc(cc1[Cl])NC([C@@H]1[C@@H]2C(N(Cc3cccnc3)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.9194 |
| logD: | 3.7829 |
| logSw: | -4.1705 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 81.315 |
| InChI Key: | IVMHVIZEGOIHAL-XXVWYLNPSA-N |