rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-(4-methylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-(4-methylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-(4-methylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-5105 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-N~7~-(4-methylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 549.71 |
| Molecular Formula: | C31 H43 N5 O4 |
| Smiles: | CCN1CCN(CC1)CCN1C(C(NC2CCCCC2)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(C)cc4)=O)[C@@H]2C1=O)O3 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.772 |
| logD: | 1.9795 |
| logSw: | -3.1862 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.295 |
| InChI Key: | TUOBWMJUQHOAQS-CNJXUDLYSA-N |