Nelivaptan

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Also known as: 439687-69-1, Ssr149415, Ssr 149415, Sr-149415, Nelivaptan [inn], Ssr-149415

Molecular Formula

C₃₀H₃₂ClN₃O₈S

Molecular Weight

630.1 g/mol

InChI Key

NJXZWIIMWNEOGJ-WEWKHQNJSA-N

FDA UNII

3TY57MQ4OA

Nelivaptan has been used in trials studying the treatment of Anxiety Disorders, Depressive Disorder, and Major Depressive Disorder.

1 2D Structure

Nelivaptan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1

2.1.3 InChI Key

NJXZWIIMWNEOGJ-WEWKHQNJSA-N

2.1.4 Canonical SMILES

CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O

2.1.5 Isomeric SMILES

CN(C)C(=O)[C@@H]1C[C@H](CN1[C@]2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O

2.2 Other Identifiers

2.2.1 UNII

3TY57MQ4OA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(5-chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1h-indol-3-yl)-4-hydroxy-n,n-dimethyl-2-pyrrolidinecarboxamide

2. Ssr 149415

3. Ssr-149415

4. Ssr149415

2.3.2 Depositor-Supplied Synonyms

1. 439687-69-1

2. Ssr149415

3. Ssr 149415

4. Sr-149415

5. Nelivaptan [inn]

6. Ssr-149415

7. Unii-3ty57mq4oa

8. Ssr-149,415

9. 3ty57mq4oa

10. Chembl582857

11. (2s,4r)-1-[(3r)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-n,n-dimethylpyrrolidine-2-carboxamide

12. Dtxsid7047358

13. (2s,4r)-1-[(r)-5-chloro-1-(2,4-dimethoxy-benzenesulfonyl)-3-(2-methoxy-phenyl)-2-oxo-2,3-dihydro-1h-indol-3-yl]-4-hydroxy-pyrrolidine-2-carboxylic Acid Dimethylamide

14. D08vyz

15. D0sy9b

16. Nelivaptan [who-dd]

17. Gtpl2202

18. Dtxcid5027358

19. Schembl14517029

20. Tox21_300240

21. Bdbm50299343

22. Akos040749010

23. At33977

24. Db12643

25. Ncgc00247960-01

26. Ncgc00254222-01

27. 1-(5-chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1h-indol-3-yl)-4-hydroxy-n,n-dimethyl-2-pyrrolidinecarboxamide

28. Cas-439687-69-1

29. Q6989992

30. (2s,4r)-1-((3r)-5-chloro-1-((2,4-dimethoxybenzene)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1h-indol-3-yl)-4-hydroxy-n,n-dimethylpyrrolidine-2-carboxamide

31. (2s,4r)-1-((r)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-n,n-dimethylpyrrolidine-2-carboxamide

32. (2s,4r)-1-[(3r)-5-chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-(2-methoxyphenyl)-2-oxo-1h-indol-3-yl]-4-hydroxy-n,n-dimethyl-2-pyrrolidinecarboxamide

33. (2s,4r)-1-[5-chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-3-(2-methoxy-phenyl)-2-oxo-2,3-dihydro-1h-indol-3-yl]-4-hydroxy-n,ndimethyl-2-pyrrolidine Carboxamide

34. 2-pyrrolidinecarboxamide, 1-((3r)-5-chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-2,3-dihydro-3-(2-methoxyphenyl)-2-oxo-1h-indol-3-yl)-4-hydroxy-n,n-dimethyl-, (2s,4r)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₂ClN₃O₈S
Molecular Weight	630.1 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	134
Heavy Atom Count	43
Formal Charge	0
Complexity	1140
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