YHL
Summary
| Name: | tetrabenazine |
| Synonyms: | (3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
| Formula: | C19 H27 N O3 |
| Formal charge: | 0 |
| Formula weight: | 317.423 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
| OpenEye OEToolkits | 2.0.7 | (3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O |
| InChI | InChI | 1.06 | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 |
| InChIKey | InChI | 1.06 | MKJIEFSOBYUXJB-GDBMZVCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC |
| SMILES | CACTVS | 3.385 | COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H]2CC1=O)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC |
