1-[rel-(3aR,7aR)-2-[(3-chlorophenyl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-[(3-chlorophenyl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
1-[rel-(3aR,7aR)-2-[(3-chlorophenyl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Compound characteristics
| Compound ID: | SB23-0769 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-[(3-chlorophenyl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one |
| Molecular Weight: | 431.92 |
| Molecular Formula: | C21 H26 Cl N5 O3 |
| Smiles: | Cc1nc([C@]23CCN(C[C@@H]3CN(C2)C(Cc2cccc(c2)[Cl])=O)C(COC)=O)[nH]n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.3161 |
| logD: | 1.3156 |
| logSw: | -2.5353 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.468 |
| InChI Key: | XQKSQYOIXLDETC-HRAATJIYSA-N |