VQI
Summary
| Name: | (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid |
| Formula: | C23 H27 N O3 |
| Formal charge: | 0 |
| Formula weight: | 365.465 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[4-[(1R)-7-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | GPXQLFBYCIDAAI-MFJULSPGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN1CCc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)cc3 |
| SMILES | CACTVS | 3.385 | CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1O)CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)C |
