Tenapanor Hydrochloride

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Also known as: Tenapanor hcl, 1234365-97-9, Azd-1722 hydrochloride, Tenapanor dihydrochloride, Tenapanor hydrochloride [usan], Rdx-5791

Molecular Formula

C₅₀H₆₈Cl₆N₈O₁₀S₂

Molecular Weight

1218.0 g/mol

InChI Key

VFRAXTZDILCRKY-OWRGXFNZSA-N

FDA UNII

50605O2ZNS

1 2D Structure

Tenapanor Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;dihydrochloride

2.1.2 InChI

InChI=1S/C50H66Cl4N8O10S2.2ClH/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54;;/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64);2*1H/t43-,44-;;/m0../s1

2.1.3 InChI Key

VFRAXTZDILCRKY-OWRGXFNZSA-N

2.1.4 Canonical SMILES

CN1CC(C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C4=CC=CC(=C4)C5CN(CC6=C5C=C(C=C6Cl)Cl)C.Cl.Cl

2.1.5 Isomeric SMILES

CN1C[C@H](C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C4=CC=CC(=C4)[C@@H]5CN(CC6=C5C=C(C=C6Cl)Cl)C.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

50605O2ZNS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Azd1722

2. Rdx5791

3. Tenapanor

2.3.2 Depositor-Supplied Synonyms

1. Tenapanor Hcl

2. 1234365-97-9

3. Azd-1722 Hydrochloride

4. Tenapanor Dihydrochloride

5. Tenapanor Hydrochloride [usan]

6. Rdx-5791

7. Azd1722 Hydrochloride

8. Tenapanor (hydrochloride)

9. 50605o2zns

10. Ibsrela

11. Rdx5791

12. 1-[2-[2-[2-[[3-[(4s)-6,8-dichloro-2-methyl-3,4-dihydro-1h-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4s)-6,8-dichloro-2-methyl-3,4-dihydro-1h-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;dihydrochloride

13. N,n'-(10,17,-dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosane-1,26-diyl)bis(((4s)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide) Dihydrochloride

14. Tenapanor Hydrochloride (usan)

15. 17-[[[3-[(4s)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl]phenyl]sulfonyl]amino]-n-[2-[2-[2-[[[3-[(4s)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl]phenyl]sulfonyl]amino]ethoxy]ethoxy]ethyl]-8-oxo-12,15-dioxa-2,7,9-triazaheptadecanamide Dihydrochloride

16. Unii-50605o2zns

17. Tenapanor 2hcl

18. Ibsrela (tn)

19. Tenapanordihydrochloride

20. Chembl3301627

21. Dtxsid701027856

22. Tenapanor Hydrochloride [mi]

23. Hy-15991a

24. Tenapanor Hydrochloride [jan]

25. Tenapanor Hydrochloride [who-dd]

26. Cs-0066545

27. Tenapanor Hydrochloride [orange Book]

28. D11653

29. D87161

30. Q27260760

31. 12,15-dioxa-2,7,9-triazaheptadecanamide, 17-(((3-((4s)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)phenyl)sulfonyl)amino)-n-(2-(2-(2-(((3-((4s)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)phenyl)sulfonyl)amino)ethoxy)ethoxy)ethyl)-8-oxo-, Hydrochloride (1:2)

32. 3-((s)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-n-(26-((3-((s)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfonamido)-10,17-dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosyl)benzenesulfonamide Dihydrochloride

2.4 Create Date

2014-09-27

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₆₈Cl₆N₈O₁₀S₂
Molecular Weight	1218.0 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	29
Exact Mass	1216.260149 g/mol
Monoisotopic Mass	1214.263099 g/mol
Topological Polar Surface Area	235 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	1770
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3