chempirical

(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one

C19H27NO3CAS 1026016-83-0317.43 g/mol

Open in Covalent MOL file
OOON
EtherKetoneTertiary amine

Properties

Molecular formula
C19H27NO3
Molar mass
317.43 g/mol
Exact mass
317.1991 Da
Melting point
108–110 °C
logP
3.24Crippen estimate
Polar surface area
38.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1026016-83-0
SMILES
COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2
InChIKey
MKJIEFSOBYUXJB-GDBMZVCRSA-N
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/t14-,16-/m1/s1

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Names and synonyms

6 names
  • 2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-
  • (+)-Tetrabenazine
  • (+)-TBZ
  • (3R,11bR)-TBZ
  • (3R,11bR)-Tetrabenazine
  • (3R,11BR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

Work with (3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(±)-Tetrabenazine58-46-8Enantiomer

Similar compounds

L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester1025504-45-355 % similar (±)-Tetrahydropalmatine10097-84-443 % similar (±)-Tetrahydropalmatine2934-97-643 % similar D-Tetrahydropalmatine3520-14-743 % similar (-)-Tetrahydropalmatine483-14-743 % similar Dl-Tetrahydropalmatine hydrochloride6024-85-742 % similar Cephaeline483-17-040 % similar Corydaline518-69-440 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid104239-97-6 Nateglinide105816-04-4

Elsewhere

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