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Also known as: 50896-90-7, 54417-53-7, (r)-(+)-tetrahydropapaverine, (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline, R-(+)-tetrahydropapaverin, (1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Molecular Formula
C20H25NO4
Molecular Weight
343.4  g/mol
InChI Key
YXWQTVWJNHKSCC-MRXNPFEDSA-N

CAS 54417-53-7
1 2D Structure

CAS 54417-53-7

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
2.1.2 InChI
InChI=1S/C20H25NO4/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/t16-/m1/s1
2.1.3 InChI Key
YXWQTVWJNHKSCC-MRXNPFEDSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC
2.1.5 Isomeric SMILES
COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 50896-90-7

2. 54417-53-7

3. (r)-(+)-tetrahydropapaverine

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

5. R-(+)-tetrahydropapaverin

6. (1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

7. (1~{r})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

8. (r)-norlaudanosine

9. (1r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

10. Schembl6398843

11. Zinc57531

12. Dtxsid20866423

13. Chebi:136735

14. Mfcd09750421

15. Akos022172001

16. As-11440

17. Cs-0200220

18. 417r537

19. Q27464875

20. (1r)-1,2,3,4-tetrahydro-1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline

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

22. R9t

2.3 Create Date
2005-07-07
3 Chemical and Physical Properties
Molecular Weight 343.4 g/mol
Molecular Formula C20H25NO4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass343.17835828 g/mol
Monoisotopic Mass343.17835828 g/mol
Topological Polar Surface Area49 Ų
Heavy Atom Count25
Formal Charge0
Complexity407
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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