GQD
Summary
| Name: | (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-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,3R)-3-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)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | WHZIOQODOSOYPX-DGIIRHPGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3 |
| SMILES | CACTVS | 3.385 | CC(C)CN1[CH](C)Cc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)C)c3ccc(cc3)/C=C/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1Cc2cc(ccc2C(N1CC(C)C)c3ccc(cc3)C=CC(=O)O)O |
