3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid

C16H15ClN2O6 — CID 71077327

IUPAC3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)CC(=O)O)c2nc1OC
InChIInChI=1S/C16H15ClN2O6/c1-24-15-11(16(23)25-2)5-8-3-10(17)4-9(14(8)19-15)7-18-12(20)6-13(21)22/h3-5H,6-7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeySEXNLXJHKWKKIQ-UHFFFAOYSA-N
MW366.76 g/mol
LogP1.77
Rot. Bonds6

About 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid

3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid (PubChem CID 71077327) has the molecular formula C16H15ClN2O6 and a molecular weight of 366.76 g/mol. Its IUPAC name is 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid
PubChem CID71077327
Molecular FormulaC16H15ClN2O6
Molecular Weight366.76 g/mol
Exact Mass366.06
IUPAC Name3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)CC(=O)O)c2nc1OC
InChIInChI=1S/C16H15ClN2O6/c1-24-15-11(16(23)25-2)5-8-3-10(17)4-9(14(8)19-15)7-18-12(20)6-13(21)22/h3-5H,6-7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeySEXNLXJHKWKKIQ-UHFFFAOYSA-N
XLogP1.77
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077222
methyl 6-chloro-2-methoxy-8-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]quinoline-3-carboxylate
CID 71077137
methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077502
methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate
CID 71077365
methyl 6-chloro-8-[[(3-chlorobenzoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077746
methyl 6-chloro-2-methoxy-8-[[(2-methoxybenzoyl)amino]methyl]quinoline-3-carboxylate
CID 71077628
methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate
CID 71077755
methyl 6-chloro-2-methoxy-8-[(pyridin-3-ylcarbamoylamino)methyl]quinoline-3-carboxylate
CID 71077473
methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate
CID 123140995
6-bromo-8-ethyl-2-methoxyquinoline-3-carboxylic acid
CID 165460384
methyl 2,3,6-trimethoxypyridine-4-carboxylate
CID 130406819
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid (CID 71077327) is 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid is COC(=O)c1cc2cc(Cl)cc(CNC(=O)CC(=O)O)c2nc1OC.
What is the InChIKey of 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is SEXNLXJHKWKKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6/c1-24-15-11(16(23)25-2)5-8-3-10(17)4-9(14(8)19-15)7-18-12(20)6-13(21)22/h3-5H,6-7H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid?
3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 366.76 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 71077327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).