rel-(3aR,6S,7R,7aS)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-cyclohexyl-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-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-cyclohexyl-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-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-cyclohexyl-N~7~-(4-methoxyphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4121 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N~3~-cyclohexyl-N~7~-(4-methoxyphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 559.62 |
| Molecular Formula: | C31 H33 N3 O7 |
| Smiles: | COc1ccc(cc1)NC([C@@H]1[C@@H]2C(N(Cc3ccc4c(c3)OCO4)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.6959 |
| logD: | 3.6926 |
| logSw: | -4.081 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 96.456 |
| InChI Key: | CSNWFLLGQNKYIT-RVNWIHBVSA-N |