XW7
Summary
| Name: | valbenazine |
| Synonyms: | [(2~{R},3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-azanyl-3-methyl-butanoate |
| Formula: | C24 H38 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 418.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-azanyl-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 |
| InChIKey | InChI | 1.06 | GEJDGVNQKABXKG-CFKGEZKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](C[C@@H]3c2cc1OC)OC(=O)[C@@H](N)C(C)C |
| SMILES | CACTVS | 3.385 | COc1cc2CCN3C[CH](CC(C)C)[CH](C[CH]3c2cc1OC)OC(=O)[CH](N)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1CN2CCc3cc(c(cc3C2CC1OC(=O)C(C(C)C)N)OC)OC |
