CAS 30356-08-2

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Also known as: 30356-08-2, (r)-(+)-1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline, (1r)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline, Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]-, (1r)-, (r)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline, (r)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

Molecular Formula

C₁₇H₂₃NO

Molecular Weight

257.37 g/mol

InChI Key

NPEVCJZMQGZNET-QGZVFWFLSA-N

1 2D Structure

CAS 30356-08-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

2.1.2 InChI

InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3/t17-/m1/s1

2.1.3 InChI Key

NPEVCJZMQGZNET-QGZVFWFLSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2

2.1.5 Isomeric SMILES

COC1=CC=C(C=C1)C[C@@H]2C3=C(CCCC3)CCN2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 30356-08-2

2. (r)-(+)-1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

3. (1r)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

4. Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]-, (1r)-

5. (r)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

6. (r)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

7. (r)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isochinolin

8. Schembl6436095

9. Npevcjzmqgznet-qgzvfwflsa-n

10. Dtxsid801155143

11. Akos015888876

12. Db-068276

13. Ns00084102

14. A876215

15. J-017925

16. (r)-1-(4-methoxybenzyl)-1 2 3 4 5 6 7 8&

17. (1r)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

18. (r)-(+)-1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline, 97%

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃NO
Molecular Weight	257.37 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	21.3
Heavy Atom Count	19
Formal Charge	0
Complexity	328
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

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