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

C₂₄H₃₈N₂O₄CAS 1025504-45-3418.58 g/mol

Open in Covalent MOL file

Ester Ether Primary amine Tertiary amine

Properties

Molecular formula: C₂₄H₃₈N₂O₄
Molar mass: 418.58 g/mol
Exact mass: 418.2832 Da
logP: 3.56Crippen estimate
Polar surface area: 74.0 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 7
Stereocentres: R, R, S, Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H336 May cause drowsiness or dizziness100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P301+P316, P304+P340, P319, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

1025504-45-3

SMILES

COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2

InChIKey

GEJDGVNQKABXKG-CFKGEZKQSA-N

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

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

Names and synonyms

4 names

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
Valbenazine
NBI 98854
Ingrezza

Work with 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

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

(3R,11Br)-1,3,4,6,7,11B-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[A]quinolizin-2-one1026016-83-055 % similar (±)-Tetrabenazine58-46-855 % similar Cephaeline483-17-040 % similar (±)-Tetrahydropalmatine2934-97-636 % similar (-)-Tetrahydropalmatine483-14-736 % similar Dl-Tetrahydropalmatine hydrochloride6024-85-735 % similar Canadine522-97-434 % similar Corydaline518-69-433 % similar

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

Elsewhere

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