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924854-60-4 | (2S,3R,11bR);-3-Isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-ol
CAS No: 924854-60-4 Catalog No: AG006HUP MDL No:
Product Description
Catalog Number:
AG006HUP
Chemical Name:
(2S,3R,11bR);-3-Isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-ol
CAS Number:
924854-60-4
Molecular Formula:
C19H29NO3
Molecular Weight:
319.4385
IUPAC Name:
(2S,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
InChI:
InChI=1S/C19H29NO3/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/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m1/s1
InChI Key:
WEQLWGNDNRARGE-OIISXLGYSA-N
SMILES:
COc1cc2c(cc1OC)CCN1[C@@H]2C[C@H](O)[C@@H](C1)CC(C)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
319.215g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.445g/mol
Monoisotopic Mass:
319.215g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
41.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Preparation and evaluation of tetrabenazine enantiomers and all eight stereoisomers of dihydrotetrabenazine as VMAT2 inhibitors. | European journal of medicinal chemistry 20110501 |
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