2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

C22H22N4O4 — CID 19107323

IUPAC2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCC#N)C(C)(c2cccnc2)N1
InChIInChI=1S/C22H22N4O4/c1-15-12-19(16-6-3-8-18(13-16)26(28)29)20(21(27)30-11-5-9-23)22(2,25-15)17-7-4-10-24-14-17/h3-4,6-8,10,12-14,19-20,25H,5,11H2,1-2H3
InChIKeyZMZJVGCQWCAIFV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.57
Rot. Bonds6

About 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 19107323) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID19107323
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCC#N)C(C)(c2cccnc2)N1
InChIInChI=1S/C22H22N4O4/c1-15-12-19(16-6-3-8-18(13-16)26(28)29)20(21(27)30-11-5-9-23)22(2,25-15)17-7-4-10-24-14-17/h3-4,6-8,10,12-14,19-20,25H,5,11H2,1-2H3
InChIKeyZMZJVGCQWCAIFV-UHFFFAOYSA-N
XLogP3.57
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 19107535
3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850930
methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850745
2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998925
3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10432659
3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515373
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515225
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 19107323) is 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is CC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCC#N)C(C)(c2cccnc2)N1.
What is the InChIKey of 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is ZMZJVGCQWCAIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15-12-19(16-6-3-8-18(13-16)26(28)29)20(21(27)30-11-5-9-23)22(2,25-15)17-7-4-10-24-14-17/h3-4,6-8,10,12-14,19-20,25H,5,11H2,1-2H3.
What are the key properties of 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 19107323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).