FZH
Summary
| Name: | 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one |
| Formula: | C30 H38 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 534.713 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H38N4O3S/c1-18-13-21(17-31-16-18)23-6-8-27(29-25(23)14-19(2)30(35)34-29)33-28-15-22-4-7-26(32-22)24(28)5-3-20-9-11-38(36,37)12-10-20/h6,8,13-14,16-17,20,22,24,26,28,32-33H,3-5,7,9-12,15H2,1-2H3,(H,34,35)/t22-,24-,26+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | RYLMNRNKGQACDG-PVRUFOIFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cncc(c1)c2ccc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)C(=Cc26)C |
| SMILES | CACTVS | 3.385 | Cc1cncc(c1)c2ccc(N[CH]3C[CH]4CC[CH](N4)[CH]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)C(=Cc26)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@H]4C[C@H]5CC[C@@H]([C@H]4CCC6CCS(=O)(=O)CC6)N5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)NC4CC5CCC(C4CCC6CCS(=O)(=O)CC6)N5 |
