2-methoxy-1-[rel-(3aR,7aR)-2-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
Chemical Structure Depiction of
2-methoxy-1-[rel-(3aR,7aR)-2-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
2-methoxy-1-[rel-(3aR,7aR)-2-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
Compound characteristics
| Compound ID: | SB23-0681 |
| Compound Name: | 2-methoxy-1-[rel-(3aR,7aR)-2-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one |
| Molecular Weight: | 449.56 |
| Molecular Formula: | C24 H31 N7 O2 |
| Smiles: | Cc1ccc(cc1)c1c(CN2C[C@H]3CN(CC[C@]3(C2)c2nc(C)n[nH]2)C(COC)=O)c[nH]n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4116 |
| logD: | -3.6331 |
| logSw: | -1.976 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 86.27 |
| InChI Key: | WTLXHJXUGHJZCX-GBXCKJPGSA-N |