rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
Chemical Structure Depiction of
rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
Compound characteristics
| Compound ID: | C123-0456 |
| Compound Name: | rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide |
| Molecular Weight: | 494.03 |
| Molecular Formula: | C28 H32 Cl N3 O3 |
| Smiles: | CCN(CCCNC(C1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4[Cl])C([C@H]13)=O)O2)=O)c1cccc(C)c1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.3034 |
| logD: | 4.2712 |
| logSw: | -4.4352 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 51.792 |
| InChI Key: | YMJWAMOJAQRBMF-UGUJXKDMSA-N |