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Apixaban Impurity 6

CAT: 0926-IA184038-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-IA184038-01Size:2 mg
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CAS Number
1074365-84-6
Synonyms
Methyl 4,5,6,7-tetrahydro-1- (4-methoxyphenyl) -7-oxo-6-[4- (2-oxo-1-piperidinyl) phenyl]-1H-pyrazolo[3,4-c]pyridine-3-carboxylate
Smiles
O=C (OC) C1=NN (C2=CC=C (OC) C=C2) C=3C (=O) N (C4=CC=C (C=C4) N5C (=O) CCCC5) CCC13
Molecular Formula
C26H26N4O5
Molecular Weight
474.51 g/mol
Controlled
No

Chemical Information

Methyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-c)pyridine-3-carboxylate
CAS Number1074365-84-6
PubChem CID56956411
IUPAC Namemethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
Molecular FormulaC26H26N4O5
Molecular Weight474.5
XLogP3.2
Topological Polar Surface Area94
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity793
SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)OC
InChI
InChI=1S/C26H26N4O5/c1-34-20-12-10-19(11-13-20)30-24-21(23(27-30)26(33)35-2)14-16-29(25(24)32)18-8-6-17(7-9-18)28-15-4-3-5-22(28)31/h6-13H,3-5,14-16H2,1-2H3
InChIKey
IHFSYYKSFUFOTJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-c)pyridine-3-carboxylate
CAS: 1074365-84-6
CID: 56956411
Formula: C26H26N4O5
MW: 474.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.5
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass474.19031994
Monoisotopic Mass474.19031994
Topological Polar Surface Area94 Ų
Heavy Atom Count35
Formal Charge0
Complexity793
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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