rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(2-methylpiperidin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlor ide (1/1)
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(2-methylpiperidin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlor ide (1/1)
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(2-methylpiperidin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlor ide (1/1)
Compound characteristics
| Compound ID: | C073-3591 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[2-(2-methylpiperidin-1-yl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide--hydrogen chlor ide (1/1) |
| Molecular Weight: | 631.28 |
| Molecular Formula: | C33 H46 N4 O4 S |
| Salt: | HCl |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C(N1CCN1CCCCC1C)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.8697 |
| logD: | 2.2922 |
| logSw: | -3.9535 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 75.599 |
| InChI Key: | LPLGXXCSZLJGBP-WUGHDMLKSA-N |