Molecular Identity
TETRABENAZINE
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID: 6018
9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one is a benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is a cyclic ketone, a tertiary amino compound and a benzoquinolizine.
2D Structure
Properties
C19H27NO3
Molecular Formula
317.40
Molecular Weight
g/mol
317.1991
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
38.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
425
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
TETRABENAZINE58-46-8NitomanXenazineTetrabenazinaTetrabenazinumRo 1-9569Revocon9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-oneRo-19569NSC-169886RO-1-9569CHEBI:640282-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-
Data from PubChem (NCBI)
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