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Molecule record

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C24H38N2O4

418.58 g/mol

Loading structure

Molecular properties

Formula
C24H38N2O4
Molar mass
418.58 g·mol−1
Exact mass
418.2831 Da
7
PubChem CID
24795069

Functional groups

Alkane / alkyl carbon
Aromatic ring
Ester
Ether
Primary amine
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (2R,3R,11BR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizin-2-yl l-valinate
  • (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate
  • 1025504-45-3
  • 54K37P50KH
  • DTXCID301510540
  • DTXSID801026306
  • Ingrezza
  • L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester
Show all 24 synonyms
  • MFCD28963976
  • Mt-5199
  • N07XX13
  • NBI 98854
  • RefChem:57014
  • UNII-54K37P50KH
  • VALBENAZINE [INN]
  • VALBENAZINE [MI]
  • Valbenazine
  • Valbenazine (USAN/INN)
  • Valbenazine (~90% Purity)
  • Valbenazine [USAN:INN]
  • Valbenazine [USAN]
  • ValbenazineNBI-98854
  • valbenazina
  • valbenazinum

Structure identifiers

Canonical SMILES
COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
Isomeric SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC
InChI
InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
InChIKey
GEJDGVNQKABXKG-CFKGEZKQSA-N
PubChem CID
24795069

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record