methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate

C17H19N2O6+ — CID 123799491

IUPACmethyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=C2C=C(C(=O)OC)C=C(C)[N+]2=O)N(OC)C(C)=C1
InChIInChI=1S/C17H19N2O6/c1-10-6-12(16(20)23-3)8-14(18(10)22)15-9-13(17(21)24-4)7-11(2)19(15)25-5/h6-9H,1-5H3/q+1
InChIKeyZJEBGQCUOCDNLV-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.87
Rot. Bonds3

About methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate

methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate (PubChem CID 123799491) has the molecular formula C17H19N2O6+ and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate
PubChem CID123799491
Molecular FormulaC17H19N2O6+
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Namemethyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=C2C=C(C(=O)OC)C=C(C)[N+]2=O)N(OC)C(C)=C1
InChIInChI=1S/C17H19N2O6/c1-10-6-12(16(20)23-3)8-14(18(10)22)15-9-13(17(21)24-4)7-11(2)19(15)25-5/h6-9H,1-5H3/q+1
InChIKeyZJEBGQCUOCDNLV-UHFFFAOYSA-N
XLogP1.87
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate 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 1-hydroxy-2-methyl-6-oxopyridine-4-carboxylate
CID 70692581
Tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxopyridin-1-ium-2-ylidene]-1-oxidopyridine-4-carboxylate
CID 73833561
Methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
CID 85078912
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
methyl (2E,3Z)-2-ethylidene-5-nitrohexa-3,5-dienoate
CID 156272280
Ethyl 2-(4-ethoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
CID 74026937
Methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
CID 124708625
methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851443

Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate (CID 123799491) is methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate is COC(=O)C1=CC(=C2C=C(C(=O)OC)C=C(C)[N+]2=O)N(OC)C(C)=C1.
What is the InChIKey of methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate?
The InChIKey is ZJEBGQCUOCDNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O6/c1-10-6-12(16(20)23-3)8-14(18(10)22)15-9-13(17(21)24-4)7-11(2)19(15)25-5/h6-9H,1-5H3/q+1.
What are the key properties of methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate?
methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 123799491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).