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Atogepant Impurity 42

CAT: 1299-RM-A600042-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A600042-01Size:10 mg
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CAS Number
1455358-16-3
Synonyms
(S) -1'- (tert-butyl) -2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
Molecular Formula
C19H19N3O3
Molecular Weight
337.38
Target Alternative Name
Atogepant
Product Name Synonym
(S) -1'- (tert-butyl) -2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid

Chemical Information

(S)-1'-(tert-Butyl)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
CAS Number1455358-16-3
PubChem CID89821793
IUPAC Name(6S)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
Molecular FormulaC19H19N3O3
Molecular Weight337.4
XLogP1.5
Topological Polar Surface Area83.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity587
SMILES
CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O
InChI
InChI=1S/C19H19N3O3/c1-18(2,3)22-15-13(5-4-6-20-15)19(17(22)25)8-11-7-12(16(23)24)10-21-14(11)9-19/h4-7,10H,8-9H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKey
SNCFRKKJQVCWMN-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of (S)-1'-(tert-Butyl)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
CAS: 1455358-16-3
CID: 89821793
Formula: C19H19N3O3
MW: 337.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.4
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass337.14264148
Monoisotopic Mass337.14264148
Topological Polar Surface Area83.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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