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1025504-45-3 | 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
CAS No: 1025504-45-3 Catalog No: AG0007PE MDL No:
Product Description
Catalog Number:
AG0007PE
Chemical Name:
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
CAS Number:
1025504-45-3
Molecular Formula:
C24H38N2O4
Molecular Weight:
418.5695
IUPAC Name:
[(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
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
InChI Key:
GEJDGVNQKABXKG-CFKGEZKQSA-N
SMILES:
COc1cc2c(cc1OC)CCN1[C@@H]2C[C@@H](OC(=O)[C@H](C(C)C)N)[C@@H](C1)CC(C)C
UNII:
54K37P50KH
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
418.283g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
418.578g/mol
Monoisotopic Mass:
418.283g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
74A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Pharmacologic Characterization of Valbenazine (NBI-98854) and Its Metabolites. | The Journal of pharmacology and experimental therapeutics 20170601 |
| NBI-98854, a selective monoamine transport inhibitor for the treatment of tardive dyskinesia: A randomized, double-blind, placebo-controlled study. | Movement disorders : official journal of the Movement Disorder Society 20151001 |
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