3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride

C21H19ClN2O6 — CID 2790990

IUPAC3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C21H18N2O6.ClH/c1-3-29-21(27)16-11-22-17-8-7-13(20(26)28-2)10-15(17)18(16)23-14-6-4-5-12(9-14)19(24)25;/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25);1H
InChIKeyXEQSKNBZDZREHX-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.06
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride

3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2790990) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2790990
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C21H18N2O6.ClH/c1-3-29-21(27)16-11-22-17-8-7-13(20(26)28-2)10-15(17)18(16)23-14-6-4-5-12(9-14)19(24)25;/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25);1H
InChIKeyXEQSKNBZDZREHX-UHFFFAOYSA-N
XLogP4.06
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride 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 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride (CID 2790990) is 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1.Cl.
What is the InChIKey of 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is XEQSKNBZDZREHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6.ClH/c1-3-29-21(27)16-11-22-17-8-7-13(20(26)28-2)10-15(17)18(16)23-14-6-4-5-12(9-14)19(24)25;/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25);1H.
What are the key properties of 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 430.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2790990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).