ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C16H16N2O5 — CID 70489174

IUPACethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccc[n+]([O-])c1
InChIInChI=1S/C16H16N2O5/c1-3-22-15(19)12-9(2)17-11-8-23-16(20)14(11)13(12)10-5-4-6-18(21)7-10/h4-7,13,17H,3,8H2,1-2H3
InChIKeyQBXDMUWGGUQVFK-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.65
Rot. Bonds3

About ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 70489174) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID70489174
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccc[n+]([O-])c1
InChIInChI=1S/C16H16N2O5/c1-3-22-15(19)12-9(2)17-11-8-23-16(20)14(11)13(12)10-5-4-6-18(21)7-10/h4-7,13,17H,3,8H2,1-2H3
InChIKeyQBXDMUWGGUQVFK-UHFFFAOYSA-N
XLogP0.65
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 70489228
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
ethyl 4-(2-methoxycarbonylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242030
prop-2-enyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242063
ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242073
ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242031
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
CID 162519189
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532
diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate
CID 54176051
ethyl (4S)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721403
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 70489174) is ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccc[n+]([O-])c1.
What is the InChIKey of ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is QBXDMUWGGUQVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-22-15(19)12-9(2)17-11-8-23-16(20)14(11)13(12)10-5-4-6-18(21)7-10/h4-7,13,17H,3,8H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 70489174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).