4-[rel-(1R,2R,3aS)-1-benzoyl-7-chloro-3,3-dicyano-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-2-yl]phenyl acetate
Chemical Structure Depiction of
4-[rel-(1R,2R,3aS)-1-benzoyl-7-chloro-3,3-dicyano-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-2-yl]phenyl acetate
4-[rel-(1R,2R,3aS)-1-benzoyl-7-chloro-3,3-dicyano-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-2-yl]phenyl acetate
Compound characteristics
| Compound ID: | 8001-1580 |
| Compound Name: | 4-[rel-(1R,2R,3aS)-1-benzoyl-7-chloro-3,3-dicyano-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-2-yl]phenyl acetate |
| Molecular Weight: | 493.95 |
| Molecular Formula: | C29 H20 Cl N3 O3 |
| Smiles: | [H][C@@]12C=Cc3cc(ccc3N2[C@H](C(c2ccccc2)=O)[C@@H](c2ccc(cc2)OC(C)=O)C1(C#N)C#N)[Cl] |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 5.093 |
| logD: | 4.8299 |
| logSw: | -5.6239 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 70.563 |
| InChI Key: | CAVKKIXMARFHNL-QKDODKLFSA-N |