1-[rel-(3aR,7aS)-5-[(4-ethoxy-3-methoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-5-[(4-ethoxy-3-methoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
1-[rel-(3aR,7aS)-5-[(4-ethoxy-3-methoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Compound characteristics
| Compound ID: | SB23-0512 |
| Compound Name: | 1-[rel-(3aR,7aS)-5-[(4-ethoxy-3-methoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one |
| Molecular Weight: | 413.52 |
| Molecular Formula: | C22 H31 N5 O3 |
| Smiles: | CCOc1ccc(CN2CC[C@]3(CN(C[C@H]3C2)C(C)=O)c2nc(C)n[nH]2)cc1OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.352 |
| logD: | -1.2055 |
| logSw: | -2.1703 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.492 |
| InChI Key: | ODGQADDGCJUEST-XMSQKQJNSA-N |