CAS 54417-52-6

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Also known as: 54417-53-7, R-tetrahydropapaverine hcl, (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline hydrochloride, (r)-(-)-norlaudanosine hydrochloride, (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline hcl, (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Molecular Formula

C₂₀H₂₆ClNO₄

Molecular Weight

379.9 g/mol

InChI Key

VMPLLPIDRGXFTQ-PKLMIRHRSA-N

1 2D Structure

CAS 54417-52-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride

2.1.2 InChI

InChI=1S/C20H25NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-6,10-12,16,21H,7-9H2,1-4H3;1H/t16-;/m1./s1

2.1.3 InChI Key

VMPLLPIDRGXFTQ-PKLMIRHRSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC.Cl

2.1.5 Isomeric SMILES

COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54417-53-7

2. R-tetrahydropapaverine Hcl

3. (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline Hydrochloride

4. (r)-(-)-norlaudanosine Hydrochloride

5. (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline Hcl

6. (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline Hydrochloride

7. (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline, Hcl

8. Mfcd03788189

9. Ec 415-110-8

10. R-tatrahydropapaverine Hcl

11. R-tetrahydropapaverin Hydrochloride

12. Dtxsid901335061

13. R-tetrahydropapaverine Hydrochlorid

14. R-tetrahydropapaverine Hydrochloride

15. Ac-2114

16. (r)-tetrahydropapaverine (hydrochloride)

17. As-37627

18. Cs-0137505

19. 417d537

20. Q-101023

21. (r)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquinoline Hcl

22. (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4 -tetrahydro-isoquinoline Hydrochloride

23. (1r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline Hydrochloride (1:1)

24. (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline Hydrochloride, Aldrichcpr

2.3 Create Date

2010-03-23

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆ClNO₄
Molecular Weight	379.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	379.1550360 g/mol
Monoisotopic Mass	379.1550360 g/mol
Topological Polar Surface Area	49 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	407
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	2