3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid

C15H14Cl2N2O4 — CID 122048117

IUPAC3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid
SMILESCCOC(=O)c1cnc2c(Cl)c(NCCC(=O)O)ccc2c1Cl
InChIInChI=1S/C15H14Cl2N2O4/c1-2-23-15(22)9-7-19-14-8(12(9)16)3-4-10(13(14)17)18-6-5-11(20)21/h3-4,7,18H,2,5-6H2,1H3,(H,20,21)
InChIKeyWBSTUJJVXUZVEU-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.60
Rot. Bonds6

About 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid

3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid (PubChem CID 122048117) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid
PubChem CID122048117
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Name3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid
SMILESCCOC(=O)c1cnc2c(Cl)c(NCCC(=O)O)ccc2c1Cl
InChIInChI=1S/C15H14Cl2N2O4/c1-2-23-15(22)9-7-19-14-8(12(9)16)3-4-10(13(14)17)18-6-5-11(20)21/h3-4,7,18H,2,5-6H2,1H3,(H,20,21)
InChIKeyWBSTUJJVXUZVEU-UHFFFAOYSA-N
XLogP3.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid?
The IUPAC name of 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid (CID 122048117) is 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid is CCOC(=O)c1cnc2c(Cl)c(NCCC(=O)O)ccc2c1Cl.
What is the InChIKey of 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid?
The InChIKey is WBSTUJJVXUZVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4/c1-2-23-15(22)9-7-19-14-8(12(9)16)3-4-10(13(14)17)18-6-5-11(20)21/h3-4,7,18H,2,5-6H2,1H3,(H,20,21).
What are the key properties of 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid?
3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid has a molecular weight of 357.19 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)amino]propanoic acid is sourced from PubChem (CID 122048117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).