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CHEMISTRY

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Also known as: Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]-, (1s)-, Schembl6437154, Zinc5018815, (s)-1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

Molecular Formula

C₁₇H₂₃NO

Molecular Weight

257.37 g/mol

InChI Key

NPEVCJZMQGZNET-KRWDZBQOSA-N

CAS 30356-07-1

1 2D Structure

CAS 30356-07-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-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-/m0/s1

2.1.3 InChI Key

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

2. Schembl6437154

3. Zinc5018815

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

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	257.177964357 g/mol
Monoisotopic Mass	257.177964357 g/mol
Topological Polar Surface Area	21.3 Å²
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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