CAS 138401-24-8

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Also known as: 138401-24-8, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]biphenyl-2-carbonitrile, [1,1'-biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-, 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile, 2-butyl-3-[[2'-cyano-[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4,4]non-1-en-4-one, Chembl332051

Molecular Formula

C₂₅H₂₇N₃O

Molecular Weight

385.5 g/mol

InChI Key

KWEQEHOPDHARIA-UHFFFAOYSA-N

1 2D Structure

CAS 138401-24-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile

2.1.2 InChI

InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3

2.1.3 InChI Key

KWEQEHOPDHARIA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 138401-24-8

2. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]biphenyl-2-carbonitrile

3. [1,1'-biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-

4. 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile

5. 2-butyl-3-[[2'-cyano-[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4,4]non-1-en-4-one

6. Chembl332051

7. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl][1,1'-biphenyl]-2-carbonitrile

8. 4'-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

9. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

10. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile

11. 4'-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile

12. [1,1'-biphenyl]-2-carbonitrile,4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]

13. 4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)biphenyl-2-carbonitrile

14. 4'-((2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-(1,1'-biphenyl)-2-carbonitrile

15. 4'-((2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile

16. 4'-[[2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl][1,1'-biphenyl]-2-carbonitrile

17. Ec 423-500-4

18. Ec 604-075-6

19. Schembl1316335

20. Dtxsid20431716

21. Bcp13496

22. Ac-125

23. Bdbm50042242

24. Mfcd06658242

25. Zinc13833593

26. Akos015895294

27. Ab25775

28. Am90288

29. 2-[4-[(8-butyl-6-oxo-7,9-diazaspiro[4.4]non-8-en-7-yl)methyl]phenyl]benzonitrile

30. 4'-((2-butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile

31. Ac-20377

32. As-13565

33. B4143

34. Cs-0324405

35. Ft-0601482

36. S11999

37. 401b248

38. A807385

39. J-007132

40. 2-(n-butyl)-3-[[2'-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

41. 2-n-butyl-3-[(2'-cyanobiphenyl-4-yl)methyl]-1,3-diazaspiro-[4,4]-non-1-en-4-one

42. 2-n-butyl-3-[[2'-cyanobiphenyl-4-yl]methyl]-1,3-diazaspiro-[4.4]non-1-en-4-one

43. 4''-(2-butyl-4-oxo-1,3-diaza-spiro[4,4]-non-1-en-3-ylmethyl)-biphe-nyl-2-carbonitrile

44. 4''-(2-butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-ylmethyl)-biphenyl-2-carbonitrile

45. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]nona-1-ene-3-yl)methyl]biphenyl-2-carbonitrile

46. 2-[4-[(8-butyl-6-oxidanylidene-7,9-diazaspiro[4.4]non-8-en-7-yl)methyl]phenyl]benzenecarbonitrile

47. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4,4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

48. 4'-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl](1,1'-biphenyl)-2-carbonitrile

49. 4'-[[2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methy][1,1'-biphenyl]-2-carbonitrile

50. 4'-[[2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3yl]methyl][1,1'-biphenyl]-2-carbonitrile

51. 4\'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1\'-biphenyl]-2-carbonitrile

52. N-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇N₃O
Molecular Weight	385.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	385.215412493 g/mol
Monoisotopic Mass	385.215412493 g/mol
Topological Polar Surface Area	56.5 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	661
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