methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate

C18H19ClN2O6 — CID 71077222

IUPACmethyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)CC(=O)NCc1cc(Cl)cc2cc(C(=O)OC)c(OC)nc12
InChIInChI=1S/C18H19ClN2O6/c1-4-27-15(23)8-14(22)20-9-11-6-12(19)5-10-7-13(18(24)26-3)17(25-2)21-16(10)11/h5-7H,4,8-9H2,1-3H3,(H,20,22)
InChIKeyLJSLZNABQRSOSN-UHFFFAOYSA-N
MW394.81 g/mol
LogP2.25
Rot. Bonds7

About methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate

methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate (PubChem CID 71077222) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
PubChem CID71077222
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Namemethyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)CC(=O)NCc1cc(Cl)cc2cc(C(=O)OC)c(OC)nc12
InChIInChI=1S/C18H19ClN2O6/c1-4-27-15(23)8-14(22)20-9-11-6-12(19)5-10-7-13(18(24)26-3)17(25-2)21-16(10)11/h5-7H,4,8-9H2,1-3H3,(H,20,22)
InChIKeyLJSLZNABQRSOSN-UHFFFAOYSA-N
XLogP2.25
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate with MolForge

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Related Compounds

3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid
CID 71077327
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-(2-phenoxyphenyl)acetyl]amino]methyl]quinoline-3-carboxylate
CID 71077137
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-phenylpropanoylamino)methyl]quinoline-3-carboxylate
CID 71077365
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
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
CID 170986768
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]propanamide
CID 110782924

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate (CID 71077222) is methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate is CCOC(=O)CC(=O)NCc1cc(Cl)cc2cc(C(=O)OC)c(OC)nc12.
What is the InChIKey of methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate?
The InChIKey is LJSLZNABQRSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c1-4-27-15(23)8-14(22)20-9-11-6-12(19)5-10-7-13(18(24)26-3)17(25-2)21-16(10)11/h5-7H,4,8-9H2,1-3H3,(H,20,22).
What are the key properties of methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate?
methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate has a molecular weight of 394.81 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 71077222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).