J0W
Summary
| Name: | (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-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)-1-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | WIYPHWOCUFWQTJ-ZWPAVUJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c3ccc(\C=C\C(O)=O)cc3 |
| SMILES | CACTVS | 3.385 | CC(C)CN1CCc2cc(O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C=C/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O |
