1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C19H23Cl2NO2S — CID 172885507

IUPAC1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(CSc1ccc(Cl)cc1)N(C)CC2.Cl
InChIInChI=1S/C19H22ClNO2S.ClH/c1-21-9-8-13-10-18(22-2)19(23-3)11-16(13)17(21)12-24-15-6-4-14(20)5-7-15;/h4-7,10-11,17H,8-9,12H2,1-3H3;1H
InChIKeyRVKHIWBADFUPGL-UHFFFAOYSA-N
MW400.37 g/mol
LogP5.10
Rot. Bonds5

About 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 172885507) has the molecular formula C19H23Cl2NO2S and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID172885507
Molecular FormulaC19H23Cl2NO2S
Molecular Weight400.37 g/mol
Exact Mass399.08
IUPAC Name1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(CSc1ccc(Cl)cc1)N(C)CC2.Cl
InChIInChI=1S/C19H22ClNO2S.ClH/c1-21-9-8-13-10-18(22-2)19(23-3)11-16(13)17(21)12-24-15-6-4-14(20)5-7-15;/h4-7,10-11,17H,8-9,12H2,1-3H3;1H
InChIKeyRVKHIWBADFUPGL-UHFFFAOYSA-N
XLogP5.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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Related Compounds

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
1-(4-chlorophenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 23757267
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11164521
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 5106086

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 172885507) is 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1cc2c(cc1OC)C(CSc1ccc(Cl)cc1)N(C)CC2.Cl.
What is the InChIKey of 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is RVKHIWBADFUPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S.ClH/c1-21-9-8-13-10-18(22-2)19(23-3)11-16(13)17(21)12-24-15-6-4-14(20)5-7-15;/h4-7,10-11,17H,8-9,12H2,1-3H3;1H.
What are the key properties of 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 400.37 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 172885507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).