YD3
Summary
| Name: | 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one |
| Formula: | C27 H34 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 510.648 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | KXXIBIBXJMYWNL-ILBGXUMGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cncc(c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C |
| SMILES | CACTVS | 3.385 | Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(=O)(=O)CC5 |
