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J-104129 fumarate

CAT: 0013-GTR19210441Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210441Size:10 mg
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Description
J-104129 fumarate is a selective and high-affinity antagonist of the M3 muscarinic acetylcholine receptor. It is a valuable research tool for investigating M3 receptor function in both in vitro binding assays and in vivo models of smooth muscle contraction, airway physiology, and secretory processes.
CAS Number
257603-40-0
Field of Research
Neuroscience
Smiles
C (=C/C (O) =O) \C (O) =O.[C@@] (C (NC1CCN (CCC=C (C) C) CC1) =O) (O) (C2CCCC2) C3=CC=CC=C3
Molecular Formula
C28H40N2O6
Molecular Weight
500.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

J 104129 fumarate
CAS Number257603-40-0
PubChem CID56972189
IUPAC Name(E)-but-2-enedioic acid;(2R)-2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
Molecular FormulaC28H40N2O6
Molecular Weight500.6
Topological Polar Surface Area127
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity642
SMILES
CC(=CCCN1CCC(CC1)NC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C24H36N2O2.C4H4O4/c1-19(2)9-8-16-26-17-14-22(15-18-26)25-23(27)24(28,21-12-6-7-13-21)20-10-4-3-5-11-20;5-3(6)1-2-4(7)8/h3-5,9-11,21-22,28H,6-8,12-18H2,1-2H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m0./s1
InChIKey
HUCQUCITPHOUAC-DSSYAJFBSA-N
Chemical Structure
2D Structure
2D structure of J 104129 fumarate
CAS: 257603-40-0
CID: 56972189
Formula: C28H40N2O6
MW: 500.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass500.28863700
Monoisotopic Mass500.28863700
Topological Polar Surface Area127 Ų
Heavy Atom Count36
Formal Charge0
Complexity642
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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