rel-(3aR,6S,7R,7aS)-2-{3-[benzyl(methyl)amino]propyl}-N~7~-(4-chlorophenyl)-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-{3-[benzyl(methyl)amino]propyl}-N~7~-(4-chlorophenyl)-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-{3-[benzyl(methyl)amino]propyl}-N~7~-(4-chlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3003 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-{3-[benzyl(methyl)amino]propyl}-N~7~-(4-chlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 619.21 |
| Molecular Formula: | C35 H43 Cl N4 O4 |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(cc4)[Cl])=O)[C@@H]2C(N1CCCN(C)Cc1ccccc1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.5096 |
| logD: | 3.4042 |
| logSw: | -4.7312 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 76.259 |
| InChI Key: | ACWDQHPFUGFZOA-CEEHHKKKSA-N |