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Also known as: 182349-12-8, Rupatadin fumarate, Rupafin, Ur-12592 fumarate, Rupatadine (fumarate), Alergoliber
Molecular Formula
C30H30ClN3O4
Molecular Weight
532.0  g/mol
InChI Key
JYBLCDXVHQWMSU-WLHGVMLRSA-N
FDA UNII
XJ6OT32M93

Rupatadine Fumarate
1 2D Structure

Rupatadine Fumarate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-but-2-enedioic acid;13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
2.1.2 InChI
InChI=1S/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
2.1.3 InChI Key
JYBLCDXVHQWMSU-WLHGVMLRSA-N
2.1.4 Canonical SMILES
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.C(=CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.C(=C/C(=O)O)\C(=O)O
2.2 Other Identifiers
2.2.1 UNII
XJ6OT32M93
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 182349-12-8

2. Rupatadin Fumarate

3. Rupafin

4. Ur-12592 Fumarate

5. Rupatadine (fumarate)

6. Alergoliber

7. Rinialer

8. Xj6ot32m93

9. 182349-12-8 (fumarate)

10. Rupax

11. 8-chloro-11-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-6,11-dihydro-5h-benzo[5,6]cyclohepta[1,2-b]pyridine Fumarate

12. Rupatadine Fumarate (jan)

13. 1217234-48-4

14. Rupatadine Fumarate [jan]

15. (2e)-but-2-enedioic Acid; 13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

16. 5h-benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (2e)-2-butenedioate (1:1)

17. Mfcd00926499

18. Unii-xj6ot32m93

19. Rupatall

20. Tamalis

21. Wystamm

22. Ralif

23. Rinialer (tn)

24. 5h-benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, (2e)-2-butenedioate (1:1)

25. Rupafin (tn)

26. Rupatadine Fumarate- Bio-x

27. 5h-benzo(5,6)cyclohepta(1,2-b)pyridine, 6,11-dihydro-8-chloro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, (e)-2-butenedioate (1:1)

28. 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-5h-benzo[5,6]cyclohepta[1,2-b]pyridine Fumarate

29. Mls006010150

30. Schembl180121

31. Schembl180512

32. Rupatadine Fumarate [mi]

33. Hms3885k05

34. Bcp05230

35. Hy-13511a

36. Rupatadine Fumarate [who-dd]

37. S3052

38. Akos005145898

39. Ac-9016

40. Ccg-269922

41. Cs-3482

42. F76r825

43. Ks-1229

44. Br164385

45. Rupatadine Fumarate [ep Monograph]

46. Smr004701267

47. Sw219889-1

48. C73520

49. D08497

50. Q-201688

51. Q27293863

52. (e)-but-2-enedioic Acid;13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

2.4 Create Date
2006-04-29
3 Chemical and Physical Properties
Molecular Weight 532.0 g/mol
Molecular Formula C30H30ClN3O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass531.1924841 g/mol
Monoisotopic Mass531.1924841 g/mol
Topological Polar Surface Area104 Ų
Heavy Atom Count38
Formal Charge0
Complexity728
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Drug and Medication Information
4.1 Drug Indication

Treatment of allergic rhinitis, Treatment of chronic idiopathic urticaria


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