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Apixaban Dimer Impurity

CAT: 1596-AR-A06838-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A06838-06Size:250 Units
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CAS Number
1998079-11-0
Synonyms
(E) -6,6'- (diazene-1,2-diylbis (4,1-phenylene) ) bis (1- (4-methoxyphenyl) -7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide)
Molecular Formula
C40H34N10O6
Molecular Weight
750.78
API Name
Apixaban

Chemical Information

Apixaban Dimer
CAS Number1998079-11-0
PubChem CID122509378
IUPAC Name6-[4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]diazenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
Molecular FormulaC40H34N10O6
Molecular Weight750.8
XLogP4.8
Topological Polar Surface Area206
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count56
Formal Charge0
Complexity1350
SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N=NC5=CC=C(C=C5)N6CCC7=C(C6=O)N(N=C7C(=O)N)C8=CC=C(C=C8)OC)C(=N2)C(=O)N
InChI
InChI=1S/C40H34N10O6/c1-55-29-15-11-27(12-16-29)49-35-31(33(45-49)37(41)51)19-21-47(39(35)53)25-7-3-23(4-8-25)43-44-24-5-9-26(10-6-24)48-22-20-32-34(38(42)52)46-50(36(32)40(48)54)28-13-17-30(56-2)18-14-28/h3-18H,19-22H2,1-2H3,(H2,41,51)(H2,42,52)
InChIKey
AVTTWDVUNBNBBR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apixaban Dimer
CAS: 1998079-11-0
CID: 122509378
Formula: C40H34N10O6
MW: 750.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight750.8
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass750.26627884
Monoisotopic Mass750.26627884
Topological Polar Surface Area206 Ų
Heavy Atom Count56
Formal Charge0
Complexity1350
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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