rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxo-N~7~-(4-phenoxyphenyl)-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]-1-oxo-N~7~-(4-phenoxyphenyl)-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]-1-oxo-N~7~-(4-phenoxyphenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4529 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxo-N~7~-(4-phenoxyphenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 627.79 |
| Molecular Formula: | C36 H45 N5 O5 |
| Smiles: | CCN1CCN(CC1)CCN1C(C(NC2CCCCC2)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(cc4)Oc4ccccc4)=O)[C@@H]2C1=O)O3 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.0387 |
| logD: | 3.2462 |
| logSw: | -4.0565 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 86.042 |
| InChI Key: | FSSDOOXNORRSON-PAYBXJDISA-N |