diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H28N2O7 — CID 70489995

IUPACdiethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OCC)C1c1ccc[n+]([O-])c1C
InChIInChI=1S/C21H28N2O7/c1-7-29-19(24)15-12(3)22-18(21(27-5)28-6)17(20(25)30-8-2)16(15)14-10-9-11-23(26)13(14)4/h9-11,16,21-22H,7-8H2,1-6H3
InChIKeyLPEXRNAHUGIIRB-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.59
Rot. Bonds8

About diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70489995) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70489995
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Namediethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OCC)C1c1ccc[n+]([O-])c1C
InChIInChI=1S/C21H28N2O7/c1-7-29-19(24)15-12(3)22-18(21(27-5)28-6)17(20(25)30-8-2)16(15)14-10-9-11-23(26)13(14)4/h9-11,16,21-22H,7-8H2,1-6H3
InChIKeyLPEXRNAHUGIIRB-UHFFFAOYSA-N
XLogP1.59
TPSA110.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470963
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
diethyl 4-(2-methoxy-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51058185
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154124082
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70467082
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 21274383

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70489995) is diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OCC)C1c1ccc[n+]([O-])c1C.
What is the InChIKey of diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LPEXRNAHUGIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-7-29-19(24)15-12(3)22-18(21(27-5)28-6)17(20(25)30-8-2)16(15)14-10-9-11-23(26)13(14)4/h9-11,16,21-22H,7-8H2,1-6H3.
What are the key properties of diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70489995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).