Compound: TETRABENAZINE
SMILES: O=C1C(CN2CCc3c(C2C1)cc(OC)c(c3)OC)CC(C)C
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Synonyms: TETRABENAZINE, 58-46-8, Nitoman, Xenazine, Tetrabenazina, Tetrabenazinum, Ro 1-9569, Revocon, 9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one, Ro-19569, NSC-169886, RO-1-9569, CHEBI:64028, 2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine, 2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, 2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine, 1,2,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one, 2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-, 2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, 1,3,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one, 2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-2H-benzoquinolizine, DTXCID001476353, Tetmodis, 1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one, 2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine, Xenazine 25, 9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido(2,1-a)isoquinolin-2-one, (+-)-Tetrabenazine, RefChem:56111, CHEBI:9467, N07XX06, 2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-, 200-383-6, DTXSID0042614, Z9O08YRN8O, 718635-93-9, Tetrabenazine Racemate, Rubigen, Tetrabenzaine, Tetrabenzine, tetra Benazin, 3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one, Tetrabenazine (Racemate), MFCD00042740, Tetrabenazinum [INN-Latin], 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one, Tetrabenazina [INN-Spanish], Ro 1-9569 Racemate, 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one, MLS003106727, Ro 1-9569/12, CHEMBL117785, 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one, NSC 169886, (3S,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one, (-)-tetrabenazine, 3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-pyrido[2,1-a]isoquinolin-2-one, (+/-)-Tetrabenazine, Xenazine (TN), SMR000718664, Nitoman (TN), WLN: T B666 DV GNTT&J E1Y1&1 LO1 MO1, Tetrabenazin, Tetrabenazine?, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-Benzo[a]quinolizin-2-one, 2-Oxo-3-isobutyl-9,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine, rac-Tetrabenazine, 2-Oxo-3-isobutyl-9,3,4,6,7,11.beta.-hexahydro-2H-benzoquinolizine, 1,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one, 2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-, 2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, NCGC00160421-01, 2,3-dimethoxy-9-(2-methylpropyl)-5,6,7,11a-tetrahydropiperidino[2,1-a]isoquino lin-10-one, Tetrabenazine (JAN/INN), TimTec1_002217, Oprea1_264344, SCHEMBL62026, MLS001249426, MLS001249497, GTPL4834, orb1304107, SCHEMBL29609598, HY-B0590A, Tetrabenazine - Bio-X trade mark, DTXSID501127442, HMS1540E17, HMS2966E06, HMS3263I14, HMS3430F03, HMS3884E10, HMS5080I07, Tetrabenazine (Nitoman, Xenazine), EX-A2361, TDB63593, Tox21_501086, BDBM50017701, EBC-07022, MSK168092, NSC169886, NSC172187, s1789, SBB018797, STK678061, 3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one, AKOS001681311, AKOS016347602, CCG-118217, CS-5700, DB04844, FT28060, LP01086, NSC-172187, PB21652, PB25061, PB38735, SB49797, SDCCGSBI-0633786.P001, 9,10-Dimethoxy-1,3,4,6,7,11b-hexahydro-3-isobutyl-2H-benzo[a]quinolizin-2-one, NCGC00160421-02, NCGC00160421-06, NCGC00261771-01, (3R,11bR)-rel-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one, AS-35785, BT164463, DA-78345, ST028814, SY333387, NS00008216, D08575, EN300-122639, F301460, Q413050, SR-01000833864, SR-01000833864-4, BRD-A47564106-001-01-8, Z1544404943, 2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizine, 2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7, 11b-hexahydro-3-isobutyl-9,10-dimethoxy-,, 3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one #, 3-isobutyl-9-,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzo[a]quinolizin-2-one, cis-2-Oxo-3-isobutyl-9,10-dimeth oxy-1,2,3,4,6,7-hexahydro -11bH-benzo[a]quinolizine, rel-(3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one, Tetrabenazine (3r,11br)-rel-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo[a]quinolizin-2-one
Theoretical properties:
molecular_formula: C19H27NO3
molecular_weight: 317.4 g/mol
exact_mass: 317.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Prisms from methanol
color: Prisms from methanol
solubility: Sparingly soluble
Descriptions:
pubchem: 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.
chebi: 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.
chembl: TETRABENAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Tetrabenazine is a drug for the symptomatic treatment of hyperkinetic movement disorders. It is sold under the brand names Nitoman and Xenazine among others. On August 15, 2008, the US Food and Drug Administration (FDA) approved the use of tetrabenazine to treat chorea associated with Huntington's disease. Although other drugs had been used "off-label", tetrabenazine was the first approved treatment for Huntington's disease in the United States. The compound has been known since the 1950s.