CAS 503614-91-3

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Also known as: 503614-91-3, 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester, Apixaban impurity 9, Ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, Ethyl1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate, Ethyl 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

Molecular Formula

C₂₇H₂₈N₄O₅

Molecular Weight

488.5 g/mol

InChI Key

PULNLYVCJSOXKS-UHFFFAOYSA-N

1 2D Structure

CAS 503614-91-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3

2.1.3 InChI Key

PULNLYVCJSOXKS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)N4CCCCC4=O)C5=CC=C(C=C5)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 503614-91-3

2. 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

3. Apixaban Impurity 9

4. Ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

5. Ethyl1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

6. Ethyl 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

7. 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

8. Apixaban Ethyl Ester

9. Ec 700-890-7

10. Schembl541837

11. Amy413

12. Dtxsid50623728

13. Bcp12347

14. Cs-m3061

15. Mfcd18072444

16. Zinc72194451

17. Akos015951081

18. Ac-26844

19. Cid 22240488

20. Ds-17827

21. Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1h-pyrazolo(3,4-c)pyridine-3-carboxylate

22. F19300

23. A850070

24. 1-(4-methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

25. 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Este

26. Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₈N₄O₅
Molecular Weight	488.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	488.20597001 g/mol
Monoisotopic Mass	488.20597001 g/mol
Topological Polar Surface Area	94 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	808
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1