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

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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Type any one amount. The others follow from the molar mass.

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

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 (±)-Tetrahydropalmatine2934-97-643 % similar (-)-Tetrahydropalmatine483-14-743 % similar Dl-Tetrahydropalmatine hydrochloride6024-85-742 % similar Cephaeline483-17-040 % similar Corydaline518-69-440 % similar 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)64228-78-039 % similar Canadine522-97-438 % 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 (±)-Tetrabenazine58-46-8

Elsewhere

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