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Rimegepant Impurity 36

CAT: 1299-RM-R102036-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R102036-01Size:10 mg
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CAS Number
781649-87-4
Synonyms
Tert-butyl 4- (2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl) piperidine-1-carboxylate
Molecular Formula
C16H22N4O3
Molecular Weight
318.38
Target Alternative Name
Rimegepant
Product Name Synonym
Tert-butyl 4- (2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl) piperidine-1-carboxylate

Chemical Information

tert-butyl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
CAS Number781649-87-4
PubChem CID22293220
IUPAC Nametert-butyl 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
Molecular FormulaC16H22N4O3
Molecular Weight318.37
XLogP1.4
Topological Polar Surface Area74.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity468
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C3=C(NC2=O)N=CC=C3
InChI
InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)19-9-6-11(7-10-19)20-12-5-4-8-17-13(12)18-14(20)21/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,18,21)
InChIKey
ZLMQZSUGKKTLJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
CAS: 781649-87-4
CID: 22293220
Formula: C16H22N4O3
MW: 318.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.37
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass318.16919058
Monoisotopic Mass318.16919058
Topological Polar Surface Area74.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity468
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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