1-[rel-(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-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-[(4-ethoxy-3-methoxyphenyl)methyl]-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-[(4-ethoxy-3-methoxyphenyl)methyl]-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: | SB23-0745 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-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: | 443.55 |
| Molecular Formula: | C23 H33 N5 O4 |
| Smiles: | CCOc1ccc(CN2C[C@H]3CN(CC[C@]3(C2)c2nc(C)n[nH]2)C(COC)=O)cc1OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.7762 |
| logD: | -3.9467 |
| logSw: | -2.0326 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 76.92 |
| InChI Key: | TYVBOZNFUYPOHX-FDDCHVKYSA-N |