1-[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(thiophen-3-yl)ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(thiophen-3-yl)ethan-1-one
1-[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(thiophen-3-yl)ethan-1-one
Compound characteristics
| Compound ID: | SB23-0964 |
| Compound Name: | 1-[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(thiophen-3-yl)ethan-1-one |
| Molecular Weight: | 399.51 |
| Molecular Formula: | C20 H25 N5 O2 S |
| Smiles: | Cc1nc([C@]23CCN(C[C@@H]3CN(C2)C(C2CC2)=O)C(Cc2ccsc2)=O)[nH]n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.5907 |
| logD: | 1.5902 |
| logSw: | -2.4319 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.842 |
| InChI Key: | PYHVXJRYKWLHBA-OXQOHEQNSA-N |