2-methoxy-1-[rel-(3aR,7aS)-2-(3-methoxybenzene-1-sulfonyl)-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,7aS)-2-(3-methoxybenzene-1-sulfonyl)-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,7aS)-2-(3-methoxybenzene-1-sulfonyl)-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: | SB23-0771 |
| Compound Name: | 2-methoxy-1-[rel-(3aR,7aS)-2-(3-methoxybenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one |
| Molecular Weight: | 449.53 |
| Molecular Formula: | C20 H27 N5 O5 S |
| Smiles: | Cc1nc([C@]23CCN(C[C@@H]3CN(C2)S(c2cccc(c2)OC)(=O)=O)C(COC)=O)[nH]n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.5257 |
| logD: | 0.5254 |
| logSw: | -2.4564 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 97.602 |
| InChI Key: | QWAFXLAKMJQXTR-MGPUTAFESA-N |