Also known as: 743461-65-6, Gsk961081a, Gsk-961081, Td-5959, Batefenterol [usan], Gsk961081

Molecular Formula

C₄₀H₄₂ClN₅O₇

Molecular Weight

740.2 g/mol

InChI Key

URWYQGVSPQJGGB-DHUJRADRSA-N

FDA UNII

1IAT42T80T

Batefenterol has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

2.1.2 InChI

InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1

2.1.3 InChI Key

URWYQGVSPQJGGB-DHUJRADRSA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1CNCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6

2.1.5 Isomeric SMILES

COC1=CC(=C(C=C1CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6

2.2 Other Identifiers

2.2.1 UNII

1IAT42T80T

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gsk961081

2.3.2 Depositor-Supplied Synonyms

1. 743461-65-6

2. Gsk961081a

3. Gsk-961081

4. Td-5959

5. Batefenterol [usan]

6. Gsk961081

7. 1iat42t80t

8. Gsk-961081a

9. 743461-65-6 (free Base)

10. (r)-1-(3-((2-chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate

11. Batefenterol (usan)

12. Carbamic Acid, N-(1,1'-biphenyl)-2-yl-, 1-(3-((2-chloro-4-((((2r)-2-(1,2-dihydro-8-hydroxy-2-oxo-5-quinolinyl)-2-hydroxyethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)-4-piperidinyl Ester

13. Batefenterol [usan:inn]

14. Unii-1iat42t80t

15. Batefenterol?

16. Batefenterol [inn]

17. Batefenterol [who-dd]

18. Schembl384465

19. Chembl3039518

20. Gsk-961081; Batefenterol

21. [1-[3-[2-chloro-4-[[[(2r)-2-hydroxy-2-(8-hydroxy-2-oxo-1h-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

22. Ex-a2812

23. Bdbm50084437

24. Zinc96941866

25. Akos030632997

26. Cs-6282

27. Db12526

28. Ac-29873

29. As-77507

30. Hy-12980

31. J3.522.159j

32. C76373

33. D10545

34. A901395

35. Q27252454

36. (r)-1-(3-((2-chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl [1,1-biphenyl]-2-ylcarbamate

37. 1-(3-((2-chloro-4-((((2r)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino(methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl (biphenyl-2-yl)carbamate

38. 1-(3-((2-chloro-4-((((2r)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl (biphenyl-2-yl)carbamate

39. Biphenyl-2-ylcarbamic Acid 1-[2-(2-chloro-4-{[(r)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]methyl}-5-methoxyphenylcarbamoyl)-ethyl]piperidin-4-yl Ester

40. Biphenyl-2-ylcarbamic Acid 1-[2-[[2-chloro-4-[[[(r)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyl]ethyl]piperidin-4-yl Ester; Gsk 961081a

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₄₂ClN₅O₇
Molecular Weight	740.2 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Exact Mass	739.2772764 g/mol
Monoisotopic Mass	739.2772764 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1230
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Batefenterol

Batefenterol

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