A1AAU
Summary
| Name: | 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide |
| Formula: | C20 H22 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 366.414 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 5-[[2-[(2~{R},5~{S})-5-methyl-2-phenyl-piperidin-1-yl]-2-oxidanylidene-ethanoyl]amino]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | WOYROHAMDDQRBO-SUMWQHHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3 |
