A1B3N
Summary
| Name: | (4aR,7aS)-1-{[2-(methylsulfanyl)phenyl]acetyl}octahydro-5H-pyrrolo[3,4-b]pyridin-5-one |
| Formula: | C16 H20 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 304.407 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4aR,7aS)-1-{[2-(methylsulfanyl)phenyl]acetyl}octahydro-5H-pyrrolo[3,4-b]pyridin-5-one |
| OpenEye OEToolkits | 3.1.0.0 | (4~{a}~{R},7~{a}~{S})-1-[2-(2-methylsulfanylphenyl)ethanoyl]-3,4,4~{a},6,7,7~{a}-hexahydro-2~{H}-pyrrolo[3,4-b]pyridin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CSc1ccccc1CC(=O)N1CCCC2C(=O)NCC21 |
| InChI | InChI | 1.06 | InChI=1S/C16H20N2O2S/c1-21-14-7-3-2-5-11(14)9-15(19)18-8-4-6-12-13(18)10-17-16(12)20/h2-3,5,7,12-13H,4,6,8-10H2,1H3,(H,17,20)/t12-,13-/m1/s1 |
| InChIKey | InChI | 1.06 | NUFYJAWXWSXWTQ-CHWSQXEVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[C@@H]3[C@H]2CNC3=O |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[CH]3[CH]2CNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCC[C@@H]3[C@H]2CNC3=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCCC3C2CNC3=O |
