6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile

C32H38N2O4S — CID 10554605

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile
SMILESCOc1ccc(C(C#N)(CCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H38N2O4S/c1-23-8-11-27(12-9-23)39-32(22-33,26-10-13-28(35-2)31(20-26)38-5)15-6-7-16-34-17-14-24-18-29(36-3)30(37-4)19-25(24)21-34/h8-13,18-20H,6-7,14-17,21H2,1-5H3
InChIKeyPHKCANZMBIZCFV-UHFFFAOYSA-N
MW546.73 g/mol
LogP6.77
Rot. Bonds12

About 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile (PubChem CID 10554605) has the molecular formula C32H38N2O4S and a molecular weight of 546.73 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile
PubChem CID10554605
Molecular FormulaC32H38N2O4S
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile
SMILESCOc1ccc(C(C#N)(CCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H38N2O4S/c1-23-8-11-27(12-9-23)39-32(22-33,26-10-13-28(35-2)31(20-26)38-5)15-6-7-16-34-17-14-24-18-29(36-3)30(37-4)19-25(24)21-34/h8-13,18-20H,6-7,14-17,21H2,1-5H3
InChIKeyPHKCANZMBIZCFV-UHFFFAOYSA-N
XLogP6.77
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

alpha-(3,4-dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-((4-methylphenyl)thio)-2(1H)-isoquinolineheptanenitrile
CID 9829281
alpha-(Cyclohexylthio)-alpha-(3,4-dimethoxyphenyl)-3,4-dihydro6,7-dimethoxy-2(1H)-isoquinolineheptane nitrile
CID 10530747
2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
CID 10556078
alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolineoctanenitrile
CID 10579044
5-[7-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-1-[(4-methylphenyl)thio]heptyl]-2-methoxyphenol
CID 10602427
7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
CID 10627542
2-[7-(3,4-Dimethoxyphenyl)-7-[(4-methylphenyl)thio]heptyl]-1,2,3,4-tetrahydro-6,7,8-trimethoxyisoquinoline
CID 10650882
2-[6-(Cyclohexylthio)-6-(3,4-dimethoxyphenyl)hexyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
CID 10697467
alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolinepentanenitrile
CID 10744844
alpha-(3,4-Dimethoxyphenyl)-1,3-dihydro-5,6-dimethoxy-alpha-[(4-methylphenyl)thio]-2H-isoindole-2-heptanenitrile
CID 10745170
2-[6-(3,4-Dimethoxyphenyl)-6-[(4-methylphenyl)thio]hexyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
CID 10768686
2-[7-[3-(2-Chloroethoxy)-4-methoxyphenyl)-7-[(4-methylphenyl)thio]heptyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
CID 10769844

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile (CID 10554605) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile is COc1ccc(C(C#N)(CCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile?
The InChIKey is PHKCANZMBIZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4S/c1-23-8-11-27(12-9-23)39-32(22-33,26-10-13-28(35-2)31(20-26)38-5)15-6-7-16-34-17-14-24-18-29(36-3)30(37-4)19-25(24)21-34/h8-13,18-20H,6-7,14-17,21H2,1-5H3.
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile has a molecular weight of 546.73 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile is sourced from PubChem (CID 10554605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).