5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride

C31H37ClN2O4S — CID 19428299

IUPAC5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride
SMILESCOc1ccc(C(C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.Cl
InChIInChI=1S/C31H36N2O4S.ClH/c1-22-7-10-26(11-8-22)38-31(21-32,25-9-12-27(34-2)30(19-25)37-5)14-6-15-33-16-13-23-17-28(35-3)29(36-4)18-24(23)20-33;/h7-12,17-19H,6,13-16,20H2,1-5H3;1H
InChIKeyMQIJKIPYAPWZBZ-UHFFFAOYSA-N
MW569.17 g/mol
LogP6.80
Rot. Bonds11

About 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride (PubChem CID 19428299) has the molecular formula C31H37ClN2O4S and a molecular weight of 569.17 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride
PubChem CID19428299
Molecular FormulaC31H37ClN2O4S
Molecular Weight569.17 g/mol
Exact Mass568.22
IUPAC Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride
SMILESCOc1ccc(C(C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.Cl
InChIInChI=1S/C31H36N2O4S.ClH/c1-22-7-10-26(11-8-22)38-31(21-32,25-9-12-27(34-2)30(19-25)37-5)14-6-15-33-16-13-23-17-28(35-3)29(36-4)18-24(23)20-33;/h7-12,17-19H,6,13-16,20H2,1-5H3;1H
InChIKeyMQIJKIPYAPWZBZ-UHFFFAOYSA-N
XLogP6.80
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
CID 10839120
2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
CID 10770129
2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
CID 15285553
2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 10768686
2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile
CID 19042107
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol
CID 10602427
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
CID 94283341
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 112796366
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride?
The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride (CID 19428299) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride.
What is the SMILES notation for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride?
The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride is COc1ccc(C(C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.Cl.
What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride?
The InChIKey is MQIJKIPYAPWZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S.ClH/c1-22-7-10-26(11-8-22)38-31(21-32,25-9-12-27(34-2)30(19-25)37-5)14-6-15-33-16-13-23-17-28(35-3)29(36-4)18-24(23)20-33;/h7-12,17-19H,6,13-16,20H2,1-5H3;1H.
What are the key properties of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride?
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride has a molecular weight of 569.17 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride is sourced from PubChem (CID 19428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).