1-[rel-(3aR,7aR)-2-(3,5-dimethylbenzoyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one--hydrogen chloride (1/1)
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-(3,5-dimethylbenzoyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one--hydrogen chloride (1/1)
1-[rel-(3aR,7aR)-2-(3,5-dimethylbenzoyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one--hydrogen chloride (1/1)
Compound characteristics
| Compound ID: | SB23-1115 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-(3,5-dimethylbenzoyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one--hydrogen chloride (1/1) |
| Molecular Weight: | 447.96 |
| Molecular Formula: | C22 H29 N5 O3 |
| Salt: | HCl |
| Smiles: | Cc1cc(C)cc(c1)C(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)C(COC)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.0888 |
| logD: | 1.0885 |
| logSw: | -1.7692 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.995 |
| InChI Key: | MVTXZJFKFZOEDN-XMSQKQJNSA-N |