1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid

C23H18N2O4 — CID 155516444

IUPAC1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1cnc2ccccc2c1
InChIInChI=1S/C23H18N2O4/c26-22(27)18-13-25(12-15-6-2-1-3-7-15)14-19(23(28)29)21(18)17-10-16-8-4-5-9-20(16)24-11-17/h1-11,13-14,21H,12H2,(H,26,27)(H,28,29)
InChIKeyLUTCLSHDPHJLLG-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.77
Rot. Bonds5

About 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid

1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 155516444) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID155516444
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1cnc2ccccc2c1
InChIInChI=1S/C23H18N2O4/c26-22(27)18-13-25(12-15-6-2-1-3-7-15)14-19(23(28)29)21(18)17-10-16-8-4-5-9-20(16)24-11-17/h1-11,13-14,21H,12H2,(H,26,27)(H,28,29)
InChIKeyLUTCLSHDPHJLLG-UHFFFAOYSA-N
XLogP3.77
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid 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 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid (CID 155516444) is 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid is O=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1cnc2ccccc2c1.
What is the InChIKey of 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is LUTCLSHDPHJLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-22(27)18-13-25(12-15-6-2-1-3-7-15)14-19(23(28)29)21(18)17-10-16-8-4-5-9-20(16)24-11-17/h1-11,13-14,21H,12H2,(H,26,27)(H,28,29).
What are the key properties of 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid?
1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 386.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 155516444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).