rel-(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-[4-(methylsulfanyl)phenyl]-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
Chemical Structure Depiction of
rel-(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-[4-(methylsulfanyl)phenyl]-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
rel-(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-[4-(methylsulfanyl)phenyl]-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
Compound characteristics
| Compound ID: | 8006-8611 |
| Compound Name: | rel-(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-[4-(methylsulfanyl)phenyl]-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile |
| Molecular Weight: | 427.57 |
| Molecular Formula: | C26 H25 N3 O S |
| Smiles: | [H][C@]12c3ccccc3C=CN2[C@@H](C(C(C)(C)C)=O)[C@H](c2ccc(cc2)SC)C1(C#N)C#N |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 5.1228 |
| logD: | 4.5472 |
| logSw: | -5.03 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 50.056 |
| InChI Key: | LHQXQIFPZWYZJA-VJBWXMMDSA-N |