1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one

C36H38N2O5 — CID 102491137

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one
SMILESCOc1ccc(CCNc2cccc3c2c(=O)cc(-c2ccc(C)cc2)n3CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C36H38N2O5/c1-24-9-13-27(14-10-24)30-23-31(39)36-28(37-19-17-25-11-15-32(40-2)34(21-25)42-4)7-6-8-29(36)38(30)20-18-26-12-16-33(41-3)35(22-26)43-5/h6-16,21-23,37H,17-20H2,1-5H3
InChIKeyBMFFIWLZMXIGGU-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.91
Rot. Bonds12

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one (PubChem CID 102491137) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one
PubChem CID102491137
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one
SMILESCOc1ccc(CCNc2cccc3c2c(=O)cc(-c2ccc(C)cc2)n3CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C36H38N2O5/c1-24-9-13-27(14-10-24)30-23-31(39)36-28(37-19-17-25-11-15-32(40-2)34(21-25)42-4)7-6-8-29(36)38(30)20-18-26-12-16-33(41-3)35(22-26)43-5/h6-16,21-23,37H,17-20H2,1-5H3
InChIKeyBMFFIWLZMXIGGU-UHFFFAOYSA-N
XLogP6.91
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one (CID 102491137) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one is COc1ccc(CCNc2cccc3c2c(=O)cc(-c2ccc(C)cc2)n3CCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one?
The InChIKey is BMFFIWLZMXIGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-24-9-13-27(14-10-24)30-23-31(39)36-28(37-19-17-25-11-15-32(40-2)34(21-25)42-4)7-6-8-29(36)38(30)20-18-26-12-16-33(41-3)35(22-26)43-5/h6-16,21-23,37H,17-20H2,1-5H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one has a molecular weight of 578.71 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-methylphenyl)quinolin-4-one is sourced from PubChem (CID 102491137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).