QHG
Summary
| Name: | (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID |
| Formula: | C22 H25 N O3 |
| Formal charge: | 0 |
| Formula weight: | 351.439 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[4-[(1R)-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/C22H25NO3/c1-15(2)14-23-12-11-18-13-19(24)8-9-20(18)22(23)17-6-3-16(4-7-17)5-10-21(25)26/h3-10,13,15,22,24H,11-12,14H2,1-2H3,(H,25,26)/b10-5+/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | PRJBEVDNTURUGU-YHEXHBFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN1CCc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3 |
| SMILES | CACTVS | 3.385 | CC(C)CN1CCc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CN1CCc2cc(ccc2[C@H]1c3ccc(cc3)/C=C/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CN1CCc2cc(ccc2C1c3ccc(cc3)C=CC(=O)O)O |
