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

C32H38N2O4S — CID 67693964

IUPAC7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CN2CCCCCC(C#N)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H38N2O4S/c1-22-10-13-25(14-11-22)39-26(20-33)9-7-6-8-16-34-21-24-18-30(37-4)31(38-5)19-27(24)32(34)23-12-15-28(35-2)29(17-23)36-3/h10-15,17-19,26,32H,6-9,16,21H2,1-5H3
InChIKeyKIDTVIMFQULIDY-UHFFFAOYSA-N
MW546.73 g/mol
LogP7.18
Rot. Bonds13

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

7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 67693964) has the molecular formula C32H38N2O4S and a molecular weight of 546.73 g/mol. Its IUPAC name is 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

Compound Name7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
PubChem CID67693964
Molecular FormulaC32H38N2O4S
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC Name7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CN2CCCCCC(C#N)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H38N2O4S/c1-22-10-13-25(14-11-22)39-26(20-33)9-7-6-8-16-34-21-24-18-30(37-4)31(38-5)19-27(24)32(34)23-12-15-28(35-2)29(17-23)36-3/h10-15,17-19,26,32H,6-9,16,21H2,1-5H3
InChIKeyKIDTVIMFQULIDY-UHFFFAOYSA-N
XLogP7.18
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 ≤ 57.18
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 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?
The IUPAC name of 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile (CID 67693964) is 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile.
What is the SMILES notation for 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?
The canonical SMILES for 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile is COc1ccc(C2c3cc(OC)c(OC)cc3CN2CCCCCC(C#N)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?
The InChIKey is KIDTVIMFQULIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4S/c1-22-10-13-25(14-11-22)39-26(20-33)9-7-6-8-16-34-21-24-18-30(37-4)31(38-5)19-27(24)32(34)23-12-15-28(35-2)29(17-23)36-3/h10-15,17-19,26,32H,6-9,16,21H2,1-5H3.
What are the key properties of 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?
7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 546.73 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,3-dihydroisoindol-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 67693964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).