CAS 54417-53-7

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Chemistry

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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

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 Formula	C₂₀H₂₅NO₄
Molecular Weight	343.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	343.17835828 g/mol
Monoisotopic Mass	343.17835828 g/mol
Topological Polar Surface Area	49 Å²
Heavy Atom Count	25
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	1