8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile

C34H42N2O4S — CID 10579044

IUPAC8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C34H42N2O4S/c1-25-10-13-29(14-11-25)41-34(24-35,28-12-15-30(37-2)33(22-28)40-5)17-8-6-7-9-18-36-19-16-26-20-31(38-3)32(39-4)21-27(26)23-36/h10-15,20-22H,6-9,16-19,23H2,1-5H3
InChIKeyFSXYFNIZWAGZKI-UHFFFAOYSA-N
MW574.79 g/mol
LogP7.55
Rot. Bonds14

About 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile

8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile (PubChem CID 10579044) has the molecular formula C34H42N2O4S and a molecular weight of 574.79 g/mol. Its IUPAC name is 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile.

Molecular Properties

Compound Name8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile
PubChem CID10579044
Molecular FormulaC34H42N2O4S
Molecular Weight574.79 g/mol
Exact Mass574.29
IUPAC Name8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C34H42N2O4S/c1-25-10-13-29(14-11-25)41-34(24-35,28-12-15-30(37-2)33(22-28)40-5)17-8-6-7-9-18-36-19-16-26-20-31(38-3)32(39-4)21-27(26)23-36/h10-15,20-22H,6-9,16-19,23H2,1-5H3
InChIKeyFSXYFNIZWAGZKI-UHFFFAOYSA-N
XLogP7.55
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 57.55
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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Frequently Asked Questions

What is the IUPAC name of 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile?
The IUPAC name of 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile (CID 10579044) is 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile.
What is the SMILES notation for 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile?
The canonical SMILES for 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile is COc1ccc(C(C#N)(CCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile?
The InChIKey is FSXYFNIZWAGZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4S/c1-25-10-13-29(14-11-25)41-34(24-35,28-12-15-30(37-2)33(22-28)40-5)17-8-6-7-9-18-36-19-16-26-20-31(38-3)32(39-4)21-27(26)23-36/h10-15,20-22H,6-9,16-19,23H2,1-5H3.
What are the key properties of 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile?
8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile has a molecular weight of 574.79 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyloctanenitrile is sourced from PubChem (CID 10579044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).