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H3R antagonist 5

CAT: 0013-GTR19249227-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19249227-01Size:50 mg
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Description
Compound 1b is a potent and selective histamine H3 receptor inverse agonist (IC50 = 0.54 nM) with demonstrated blood-brain barrier penetration. This makes it a valuable research tool for in vitro and in vivo studies of central nervous system functions, such as sleep-wake regulation and cognitive processes.
CAS Number
879368-27-1
Field of Research
Immunology & Inflammation, Neuroscience, Pharmacology & Drug Discovery
Smiles
O=C1O[C@]2 (C=3C1=CC (OC) =CC3) CC[C@@H] (C (N (CCN4CCCCC4) C) =O) CC2
Molecular Formula
C23H32N2O4
Molecular Weight
400.511
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxamide, 5'-methoxy-N-methyl-3'-oxo-N-[2-(1-piperidinyl)ethyl]-, trans-(9CI)
CAS Number879368-27-1
PubChem CID11682779
IUPAC Name6-methoxy-N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)spiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide
Molecular FormulaC23H32N2O4
Molecular Weight400.5
XLogP2.7
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity596
SMILES
CN(CCN1CCCCC1)C(=O)C2CCC3(CC2)C4=C(C=CC(=C4)OC)C(=O)O3
InChI
InChI=1S/C23H32N2O4/c1-24(14-15-25-12-4-3-5-13-25)21(26)17-8-10-23(11-9-17)20-16-18(28-2)6-7-19(20)22(27)29-23/h6-7,16-17H,3-5,8-15H2,1-2H3
InChIKey
WYQDIMPYESSFEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxamide, 5'-methoxy-N-methyl-3'-oxo-N-[2-(1-piperidinyl)ethyl]-, trans-(9CI)
CAS: 879368-27-1
CID: 11682779
Formula: C23H32N2O4
MW: 400.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight400.5
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass400.23620751
Monoisotopic Mass400.23620751
Topological Polar Surface Area59.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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