rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-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-N~7~-(3,4-dichlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4025 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 641.04 |
| Molecular Formula: | C30 H39 Cl2 N5 O4 |
| Salt: | HCl |
| Smiles: | CCN1CCN(CC1)CCN1C(C(NC2CCCCC2)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(c(c4)[Cl])[Cl])=O)[C@@H]2C1=O)O3 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.8229 |
| logD: | 3.8229 |
| logSw: | -4.1214 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.295 |
| InChI Key: | NLSIQFRYUNRCKU-BKHVQOJKSA-N |