CAS 136465-81-1

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Also known as: 136465-81-1, (s)-n-tert-butyldecahydroisoquinoline-3-carboxamide, (3s,4as,8as)-decahydro-n-t-butyl-3-isoquinolinecarboxamide, [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide, (3s,4as,8as)-n-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide, (3s,4as,8as)-n-tert-butyldecahydro-3-isoquinolinecarboxamide

Molecular Formula

C₁₄H₂₆N₂O

Molecular Weight

238.37 g/mol

InChI Key

UPZBXVBPICTBDP-TUAOUCFPSA-N

1 2D Structure

CAS 136465-81-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1

2.1.3 InChI Key

UPZBXVBPICTBDP-TUAOUCFPSA-N

2.1.4 Canonical SMILES

CC(C)(C)NC(=O)C1CC2CCCCC2CN1

2.1.5 Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 136465-81-1

2. (s)-n-tert-butyldecahydroisoquinoline-3-carboxamide

3. (3s,4as,8as)-decahydro-n-t-butyl-3-isoquinolinecarboxamide

4. [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide

5. (3s,4as,8as)-n-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide

6. (3s,4as,8as)-n-tert-butyldecahydro-3-isoquinolinecarboxamide

7. Isoquin 3t-bunhco

8. (s)-tert-butyl Decahydro-3-isoquinolinecarboxamide

9. Schembl6205930

10. Dtxsid60929440

11. Hms1668c11

12. Zinc4262518

13. Mfcd00800360

14. Akos015919873

15. Ccg-247503

16. Cs-w020626

17. Ac-22560

18. Ds-11645

19. Am20070453

20. B3410

21. A25066

22. (s)-n-t-butyldecahydroisoquinoline-3-carboxamide

23. 465b811

24. (s)-n-t-butyl Decahydro-3-iso-quinolinecarboxamide

25. J-006850

26. (3s,4as,8ar)-n-tert-butyldecahydroisoquinoline-3-carboxamide

27. (3s,4as,8as)-n-tert-butyl Decahydroisoquinoline-3-carboxamide

28. N-tert.butyldecahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

29. N-tertbutyldecahydro(4as, 8as)isoquinoline-3(s)-carboxamide

30. (3s, 4as, 8as)-decahydroisoquinoline-3-carboxylic Acid T-butylamide

31. (3s,4as,8as)-decahydroisoquinoline-3-carboxylic Acid T-butylamide

32. (4abeta,8abeta)-n-tert-butyldecahydroisoquinoline-3alpha-carboxamide

33. N-tert-butyldecahydroisoquinoline-3-carboxamide, (3-s,4as,8as)

34. N-tert.butyl -decahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

35. N-tert.butyl-decahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

36. (3s, 4as, 8as) -decahydroisoquinoline-3-carboxylic Acid T-butylamide

37. (3s,4as,8as)-n-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

38. [3s-(3 Alpha ,4a Beta ,8a Beta )]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide

39. [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide, 98%

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₆N₂O
Molecular Weight	238.37 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	238.204513457 g/mol
Monoisotopic Mass	238.204513457 g/mol
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	282
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1