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Almorexant hydrochloride

CAT: 1410-M16560-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A dual Orexin receptor OX1/OX2 antagonist with Ki of 1.3/0.17 nM for hOX1/hOX2 respectively.
CAS Number
913358-93-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
549.0242
Molecular Formula
C29H32ClF3N2O3
Notes
Research use only, not for human use.
Receptor
OX1|OX2

Chemical Information

Almorexant hydrochloride
CAS Number913358-93-7
PubChem CID25227440
IUPAC Name(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide;hydrochloride
Molecular FormulaC29H32ClF3N2O3
Molecular Weight549.0
Topological Polar Surface Area50.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity722
SMILES
CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC.Cl
InChI
InChI=1S/C29H31F3N2O3.ClH/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32;/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35);1H/t24-,27+;/m0./s1
InChIKey
BYGBTDRDPBJUBB-LHIMUUITSA-N
Chemical Structure
2D Structure
2D structure of Almorexant hydrochloride
CAS: 913358-93-7
CID: 25227440
Formula: C29H32ClF3N2O3
MW: 549.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass548.2053551
Monoisotopic Mass548.2053551
Topological Polar Surface Area50.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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