A1D50
Summary
| Name: | ~{N}-[(1~{S},2~{R})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide |
| Formula: | C27 H28 Br N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 598.445 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S},2~{R})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H28BrN5O6/c28-16-13-19(27(36)32-9-11-39-12-10-32)25(23(14-16)33(37)38)30-21-7-3-4-8-22(21)31-26(35)18-15-24(34)29-20-6-2-1-5-17(18)20/h1-2,5-6,13-15,21-22,30H,3-4,7-12H2,(H,29,34)(H,31,35)/t21-,22+/m1/s1 |
| InChIKey | InChI | 1.06 | KFFVXVXATZDEKJ-YADHBBJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOCC2)c1N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC(=O)Nc5ccccc45 |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOCC2)c1N[CH]3CCCC[CH]3NC(=O)C4=CC(=O)Nc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=CC(=O)N2)C(=O)N[C@H]3CCCC[C@H]3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CCOCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=CC(=O)N2)C(=O)NC3CCCCC3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CCOCC5 |
