CAS 1009119-83-8

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Also known as: 1009119-83-8, Hcv-in-29, 2-[(2s)-pyrrolidin-2-yl]-5-[4-[4-[2-[(2s)-pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazole;tetrahydrochloride, 4,4'-bis(2-((s)-pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,1'-biphenyl 4hcl, 1h-imidazole, 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, hydrochloride (1:4), 2-((2s)-pyrrolidin-2-yl)-5-(4-(4-(2- ((2s)-pyrrolidin-2-yl)-1h-imidazol -5-yl)phenyl)phenyl)-1himidazole tetrahydrochloride

Molecular Formula

C₂₆H₃₂Cl₄N₆

Molecular Weight

570.4 g/mol

InChI Key

AYOXSBJGFNPGNK-VDUNKYASSA-N

1 2D Structure

CAS 1009119-83-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S)-pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;tetrahydrochloride

2.1.2 InChI

InChI=1S/C26H28N6.4ClH/c1-3-21(27-13-1)25-29-15-23(31-25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-16-30-26(32-24)22-4-2-14-28-22;;;;/h5-12,15-16,21-22,27-28H,1-4,13-14H2,(H,29,31)(H,30,32);4*1H/t21-,22-;;;;/m0..../s1

2.1.3 InChI Key

AYOXSBJGFNPGNK-VDUNKYASSA-N

2.1.4 Canonical SMILES

C1CC(NC1)C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6.Cl.Cl.Cl.Cl

2.1.5 Isomeric SMILES

C1C[C@H](NC1)C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6.Cl.Cl.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1009119-83-8

2. Hcv-in-29

3. 2-[(2s)-pyrrolidin-2-yl]-5-[4-[4-[2-[(2s)-pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazole;tetrahydrochloride

4. 4,4'-bis(2-((s)-pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,1'-biphenyl 4hcl

5. 1h-imidazole, 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

6. 2-((2s)-pyrrolidin-2-yl)-5-(4-(4-(2- ((2s)-pyrrolidin-2-yl)-1h-imidazol -5-yl)phenyl)phenyl)-1himidazole Tetrahydrochloride

7. Ec 807-342-7

8. Amy8888

9. Mfcd28404675

10. Akos027250597

11. Ac-29069

12. Ds-11475

13. Hy-136266

14. Cs-0121086

15. A850076

16. 5,5'-(4,4'-biphenyldiyl)bis{2-[(2s)-2-pyrrolidinyl]-1h-imidazole} Tetrahydrochloride

17. 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-1h-imidazole] 4hcl

18. 5;5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl Hydrochloride

19. 1h-imidazole, 5,5-[1,1-biphenyl]-4,4-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

20. 1h-imidazole,5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

21. 1h-imidazole,5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-,hydrochloride (1:4)

22. 1h-imidazole,5,5,-[1,1,-biphenyl]-4,4\'-diylbis[2-(2s)-2-pyrrolidinyl-,hydrochloride (1:4)

2.3 Create Date

2015-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₂Cl₄N₆
Molecular Weight	570.4 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	570.141306 g/mol
Monoisotopic Mass	568.144256 g/mol
Topological Polar Surface Area	81.4 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	547
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	5