3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate

C24H26N2O6 — CID 992358

IUPAC3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N2O6/c1-5-32-24(28)18-14-26-19-8-7-16(23(27)31-4)13-17(19)22(18)25-11-10-15-6-9-20(29-2)21(12-15)30-3/h6-9,12-14H,5,10-11H2,1-4H3,(H,25,26)
InChIKeyGGDQRBUORPFEGQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.87
Rot. Bonds9

About 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate (PubChem CID 992358) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate
PubChem CID992358
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N2O6/c1-5-32-24(28)18-14-26-19-8-7-16(23(27)31-4)13-17(19)22(18)25-11-10-15-6-9-20(29-2)21(12-15)30-3/h6-9,12-14H,5,10-11H2,1-4H3,(H,25,26)
InChIKeyGGDQRBUORPFEGQ-UHFFFAOYSA-N
XLogP3.87
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate (CID 992358) is 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate?
The InChIKey is GGDQRBUORPFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-5-32-24(28)18-14-26-19-8-7-16(23(27)31-4)13-17(19)22(18)25-11-10-15-6-9-20(29-2)21(12-15)30-3/h6-9,12-14H,5,10-11H2,1-4H3,(H,25,26).
What are the key properties of 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate has a molecular weight of 438.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]quinoline-3,6-dicarboxylate is sourced from PubChem (CID 992358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).