2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile

C32H36N2O4S — CID 19042107

IUPAC2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCC2CCc3cc4c(cc3N2)OCO4)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H36N2O4S/c1-22-8-13-26(14-9-22)39-32(20-33,24-11-15-28(35-2)29(18-24)36-3)16-6-4-5-7-25-12-10-23-17-30-31(38-21-37-30)19-27(23)34-25/h8-9,11,13-15,17-19,25,34H,4-7,10,12,16,21H2,1-3H3
InChIKeyRKQULNHNERZDSW-UHFFFAOYSA-N
MW544.72 g/mol
LogP7.63
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile

2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile (PubChem CID 19042107) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile
PubChem CID19042107
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCC2CCc3cc4c(cc3N2)OCO4)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H36N2O4S/c1-22-8-13-26(14-9-22)39-32(20-33,24-11-15-28(35-2)29(18-24)36-3)16-6-4-5-7-25-12-10-23-17-30-31(38-21-37-30)19-27(23)34-25/h8-9,11,13-15,17-19,25,34H,4-7,10,12,16,21H2,1-3H3
InChIKeyRKQULNHNERZDSW-UHFFFAOYSA-N
XLogP7.63
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile (CID 19042107) is 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile is COc1ccc(C(C#N)(CCCCCC2CCc3cc4c(cc3N2)OCO4)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile?
The InChIKey is RKQULNHNERZDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-22-8-13-26(14-9-22)39-32(20-33,24-11-15-28(35-2)29(18-24)36-3)16-6-4-5-7-25-12-10-23-17-30-31(38-21-37-30)19-27(23)34-25/h8-9,11,13-15,17-19,25,34H,4-7,10,12,16,21H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile?
2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile has a molecular weight of 544.72 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-7-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-6-yl)heptanenitrile is sourced from PubChem (CID 19042107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).