rel-(3aR,6S,7R,7aS)-2-{3-[benzyl(methyl)amino]propyl}-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-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-{3-[benzyl(methyl)amino]propyl}-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-{3-[benzyl(methyl)amino]propyl}-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4011 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-{3-[benzyl(methyl)amino]propyl}-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 625.6 |
| Molecular Formula: | C33 H38 Cl2 N4 O4 |
| Smiles: | CN(CCCN1C(C(NC2CCCCC2)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(c(c4)[Cl])[Cl])=O)[C@@H]2C1=O)O3)Cc1ccccc1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.3967 |
| logD: | 5.3967 |
| logSw: | -5.872 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 75.869 |
| InChI Key: | KBLHILREQNVSSP-YOIFBMPCSA-N |