A1B4W
Summary
| Name: | (3S,4aR,8aR)-1-[(4-methoxypyridin-3-yl)acetyl]decahydroquinoline-3-carboxamide |
| Formula: | C18 H25 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 331.409 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,4aR,8aR)-1-[(4-methoxypyridin-3-yl)acetyl]decahydroquinoline-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S},4~{a}~{S},8~{a}~{R})-1-[2-(4-methoxypyridin-3-yl)ethanoyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-quinoline-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1ccncc1CC(=O)N1CC(CC2CCCCC21)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C18H25N3O3/c1-24-16-6-7-20-10-13(16)9-17(22)21-11-14(18(19)23)8-12-4-2-3-5-15(12)21/h6-7,10,12,14-15H,2-5,8-9,11H2,1H3,(H2,19,23)/t12-,14+,15-/m1/s1 |
| InChIKey | InChI | 1.06 | MXUBGPXGMPSEFG-VHDGCEQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccncc1CC(=O)N2C[C@H](C[C@@H]3CCCC[C@@H]23)C(N)=O |
| SMILES | CACTVS | 3.385 | COc1ccncc1CC(=O)N2C[CH](C[CH]3CCCC[CH]23)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccncc1CC(=O)N2C[C@H](C[C@H]3[C@H]2CCCC3)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccncc1CC(=O)N2CC(CC3C2CCCC3)C(=O)N |
