rel-(3aR,6S,7R,7aS)-N~7~-(4-ethoxyphenyl)-N~3~-(2-methylcyclohexyl)-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~-(4-ethoxyphenyl)-N~3~-(2-methylcyclohexyl)-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~-(4-ethoxyphenyl)-N~3~-(2-methylcyclohexyl)-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-5692 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~7~-(4-ethoxyphenyl)-N~3~-(2-methylcyclohexyl)-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 544.65 |
| Molecular Formula: | C31 H36 N4 O5 |
| Smiles: | CCOc1ccc(cc1)NC([C@@H]1[C@@H]2C(N(Cc3cccnc3)C(C(NC3CCCCC3C)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.1165 |
| logD: | 3.113 |
| logSw: | -3.3173 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 88.828 |
| InChI Key: | HZHJAPQHZWQBEJ-SZDBBDLISA-N |