IUPAC name
9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one
SMILES
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
Compound class
Adrenergic Uptake Inhibitors; Nervous System; CYP2D6 Inducers; CYP2D6 Inducers (strong);
Therapeutic area
Treatment of hyperkinetic movement disorders like chorea in Huntington's disease, hemiballismus, senile chorea, Tourette syndrome and other tic disorders, and tardive dyskinesia .
Common name
Tetrabenazine
IUPAC name
9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one
SMILES
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
INCHI
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
FORMULA
C19H27NO3
Common name
Tetrabenazine
IUPAC name
9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one
Molecular weight
317.423
clogP
3.536
clogS
-4.261
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
38.77
Number of Rings
3
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF03193 | (11bS)-10-methoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one |
|
O=C1CCN2C(C1)c3c(ccc(c3)OC)CC2 | 0.0003 |
| FDBF03194 | (11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one |
|
O(C)c1cc2c(cc1)C3N(CCC(=O)C3)CC2 | 0.0003 |
| FDBF03195 | (3S,11bS)-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one |
|
CC1C(=O)CC2N(C1)CCc3c2cccc3 | 0.0003 |
| FDBF03196 | (3S,11bS)-10-methoxy-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one |
|
CC1C(=O)CC2N(C1)CCc3c2cc(cc3)OC | 0.0003 |
| FDBF03197 | (3S,11bS)-9-methoxy-3-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one |
|
O(C)c1cc2c(cc1)C3N(CC(C(=O)C3)C)CC2 | 0.0003 |
| FDBF03198 | (11bS)-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one |
|
O=C1CCN2C(C1)c3c(cccc3)CC2 | 0.0003 |
