5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C16H20N4O6 — CID 10992121

IUPAC5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C16H20N4O6/c1-6-26-16(22)12-9(3)18-8(2)11(15(21)25-5)13(12)14-17-7-10(19(14)4)20(23)24/h7,13,18H,6H2,1-5H3
InChIKeyQWBPAQXMHKYIOX-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.30
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10992121) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10992121
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C16H20N4O6/c1-6-26-16(22)12-9(3)18-8(2)11(15(21)25-5)13(12)14-17-7-10(19(14)4)20(23)24/h7,13,18H,6H2,1-5H3
InChIKeyQWBPAQXMHKYIOX-UHFFFAOYSA-N
XLogP1.30
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 24889734
2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23630665
5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 23726606
diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11397879
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11003400
methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
CID 10488211
3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11057970
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
3-O-methyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11025643
methyl 4-(1-methyl-5-nitroimidazol-2-yl)benzoate
CID 23275075
3-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10950484

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10992121) is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ncc([N+](=O)[O-])n1C.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QWBPAQXMHKYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-6-26-16(22)12-9(3)18-8(2)11(15(21)25-5)13(12)14-17-7-10(19(14)4)20(23)24/h7,13,18H,6H2,1-5H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 364.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10992121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).