rel-(3aR,6S,7R,7aS)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-(2,3-dimethylcyclohexyl)-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-[(2H-1,3-benzodioxol-5-yl)methyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3329 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N~7~-(3-chloro-4-methylphenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 606.12 |
| Molecular Formula: | C33 H36 Cl N3 O6 |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(C)c(c4)[Cl])=O)[C@@H]2C(N1Cc1ccc2c(c1)OCO2)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.0962 |
| logD: | 4.9599 |
| logSw: | -5.4347 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 89.302 |
| InChI Key: | AYMRPNOOXWFUJR-VRPHKKNTSA-N |