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5-HT3 antagonist 3

CAT: 1410-M26032-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M26032-02Size:2 mg
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Description
5-HT3 antagonist 3 (Compound 15b) is a high-affinity 5-HT3 receptor antagonist.
CAS Number
120635-47-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
319.408
Molecular Formula
C20H21N3O
Notes
Research use only, not for human use.
Receptor
Β1 integrin

Chemical Information

5-HT3 antagonist 3
CAS Number120635-47-4
PubChem CID65939
IUPAC Name12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one
Molecular FormulaC20H21N3O
Molecular Weight319.4
XLogP2.6
Topological Polar Surface Area39.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity509
SMILES
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC5=C4N3CCC5
InChI
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3
InChIKey
NCNFDKWULDWJDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-HT3 antagonist 3
CAS: 120635-47-4
CID: 65939
Formula: C20H21N3O
MW: 319.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.4
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass319.168462302
Monoisotopic Mass319.168462302
Topological Polar Surface Area39.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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