2-[4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
Chemical Structure Depiction of
2-[4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
2-[4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
Compound characteristics
| Compound ID: | 8016-7193 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile |
| Molecular Weight: | 502.63 |
| Molecular Formula: | C29 H30 N2 O4 S |
| Smiles: | CC1(C)CC2=C(C(CC(N2c2c(C#N)c3CCCCCCc3s2)=O)c2ccc3c(c2)OCO3)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.6633 |
| logD: | 5.6633 |
| logSw: | -5.4457 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 64.078 |
| InChI Key: | ILSOCMKOAUVDKB-LJQANCHMSA-N |