rel-(3aR,6S,7R,7aS)-2-{2-[benzyl(methyl)amino]ethyl}-N~7~-(3-chlorophenyl)-N~3~-cyclohexyl-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-{2-[benzyl(methyl)amino]ethyl}-N~7~-(3-chlorophenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-{2-[benzyl(methyl)amino]ethyl}-N~7~-(3-chlorophenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4235 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-{2-[benzyl(methyl)amino]ethyl}-N~7~-(3-chlorophenyl)-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 577.12 |
| Molecular Formula: | C32 H37 Cl N4 O4 |
| Smiles: | CN(CCN1C(C(NC2CCCCC2)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)[Cl])=O)[C@@H]2C1=O)O3)Cc1ccccc1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.6001 |
| logD: | 4.2216 |
| logSw: | -4.6894 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 75.869 |
| InChI Key: | PDYMRDSGTMGWTR-PMDNFXJQSA-N |