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

C31H36N2O4S — CID 10744844

IUPAC5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H36N2O4S/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
InChIKeyWSNZXUQRDRRYMN-UHFFFAOYSA-N
MW532.71 g/mol
LogP6.38
Rot. Bonds11

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

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile (PubChem CID 10744844) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 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.

Molecular Properties

Compound Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile
PubChem CID10744844
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H36N2O4S/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
InChIKeyWSNZXUQRDRRYMN-UHFFFAOYSA-N
XLogP6.38
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile (CID 10744844) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile.
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?
The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile is COc1ccc(C(C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile?
The InChIKey is WSNZXUQRDRRYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S/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.
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?
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile has a molecular weight of 532.71 g/mol, XLogP of 6.38, 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 is sourced from PubChem (CID 10744844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).