A1L3E
Summary
| Name: | 4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{N}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide |
| Formula: | C26 H27 Br N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 527.407 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{N}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H27BrN2O5/c1-4-34-21-13-15(12-16(27)25(21)31)23-22(14(2)28-18-9-7-10-19(30)24(18)23)26(32)29-17-8-5-6-11-20(17)33-3/h5-6,8,11-13,23,28,31H,4,7,9-10H2,1-3H3,(H,29,32) |
| InChIKey | InChI | 1.06 | VFIAGZFUJFJECK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(cc(Br)c1O)[C@@H]2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4OC |
| SMILES | CACTVS | 3.385 | CCOc1cc(cc(Br)c1O)[CH]2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1cc(cc(c1O)Br)C2C3=C(CCCC3=O)NC(=C2C(=O)Nc4ccccc4OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1cc(cc(c1O)Br)C2C3=C(CCCC3=O)NC(=C2C(=O)Nc4ccccc4OC)C |
