7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile

C32H38N2O4S — CID 10745170

IUPAC7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2Cc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H38N2O4S/c1-23-9-12-27(13-10-23)39-32(22-33,26-11-14-28(35-2)31(19-26)38-5)15-7-6-8-16-34-20-24-17-29(36-3)30(37-4)18-25(24)21-34/h9-14,17-19H,6-8,15-16,20-21H2,1-5H3
InChIKeyWSYQXCUIGUQRGH-UHFFFAOYSA-N
MW546.73 g/mol
LogP7.12
Rot. Bonds13

About 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile

7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 10745170) has the molecular formula C32H38N2O4S and a molecular weight of 546.73 g/mol. Its IUPAC name is 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

Compound Name7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
PubChem CID10745170
Molecular FormulaC32H38N2O4S
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC Name7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2Cc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H38N2O4S/c1-23-9-12-27(13-10-23)39-32(22-33,26-11-14-28(35-2)31(19-26)38-5)15-7-6-8-16-34-20-24-17-29(36-3)30(37-4)18-25(24)21-34/h9-14,17-19H,6-8,15-16,20-21H2,1-5H3
InChIKeyWSYQXCUIGUQRGH-UHFFFAOYSA-N
XLogP7.12
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The IUPAC name of 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile (CID 10745170) is 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile.
What is the SMILES notation for 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The canonical SMILES for 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile is COc1ccc(C(C#N)(CCCCCN2Cc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The InChIKey is WSYQXCUIGUQRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4S/c1-23-9-12-27(13-10-23)39-32(22-33,26-11-14-28(35-2)31(19-26)38-5)15-7-6-8-16-34-20-24-17-29(36-3)30(37-4)18-25(24)21-34/h9-14,17-19H,6-8,15-16,20-21H2,1-5H3.
What are the key properties of 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 546.73 g/mol, XLogP of 7.12, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 10745170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).