1-[rel-(3aR,7aS)-5-[(2,4-dimethoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-5-[(2,4-dimethoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one
1-[rel-(3aR,7aS)-5-[(2,4-dimethoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one
Compound characteristics
| Compound ID: | SB23-0625 |
| Compound Name: | 1-[rel-(3aR,7aS)-5-[(2,4-dimethoxyphenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one |
| Molecular Weight: | 427.55 |
| Molecular Formula: | C23 H33 N5 O3 |
| Smiles: | CC(C)C(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)Cc1ccc(cc1OC)OC)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.4565 |
| logD: | 1.2917 |
| logSw: | -2.8567 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.357 |
| InChI Key: | VDMVCZRYTSPHDG-FDDCHVKYSA-N |