2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

C19H20N4O6 — CID 54570787

IUPAC2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)=C(c2nnco2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6/c1-11-15(18-22-20-10-29-18)17(13-6-4-5-7-14(13)23(25)26)16(12(2)21-11)19(24)28-9-8-27-3/h4-7,10,16-17H,8-9H2,1-3H3
InChIKeyZXCJXGLSUPQZAG-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.77
Rot. Bonds7

About 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54570787) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
PubChem CID54570787
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)=C(c2nnco2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6/c1-11-15(18-22-20-10-29-18)17(13-6-4-5-7-14(13)23(25)26)16(12(2)21-11)19(24)28-9-8-27-3/h4-7,10,16-17H,8-9H2,1-3H3
InChIKeyZXCJXGLSUPQZAG-UHFFFAOYSA-N
XLogP2.77
TPSA129.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
CID 54376830
2-phenylethyl (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967719
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57324146
5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54327138
[2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
CID 57302152
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
carbamoyl 3-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
CID 57191182
5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 57190585
diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57017192

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (CID 54570787) is 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1C(C)=NC(C)=C(c2nnco2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is ZXCJXGLSUPQZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-11-15(18-22-20-10-29-18)17(13-6-4-5-7-14(13)23(25)26)16(12(2)21-11)19(24)28-9-8-27-3/h4-7,10,16-17H,8-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54570787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).