2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C18H17N4O4- — CID 163167734

IUPAC2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc(N([O-])O)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C18H17N4O4/c1-11-15(10-20)17(13-5-3-6-14(9-13)22(24)25)16(12(2)21-11)18(23)26-8-4-7-19/h3,5-6,9,17,21,24H,4,8H2,1-2H3/q-1
InChIKeyZZXUNXBGANHLFC-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.60
Rot. Bonds5

About 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 163167734) has the molecular formula C18H17N4O4- and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID163167734
Molecular FormulaC18H17N4O4-
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc(N([O-])O)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C18H17N4O4/c1-11-15(10-20)17(13-5-3-6-14(9-13)22(24)25)16(12(2)21-11)18(23)26-8-4-7-19/h3,5-6,9,17,21,24H,4,8H2,1-2H3/q-1
InChIKeyZZXUNXBGANHLFC-UHFFFAOYSA-N
XLogP2.60
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153662
2-cyanoethyl (4R)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153664
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163122314
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515373
3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163141654
ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163121665
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-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163153275
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 163167734) is 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C#N)C(c2cccc(N([O-])O)c2)C(C(=O)OCCC#N)=C(C)N1.
What is the InChIKey of 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZZXUNXBGANHLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4O4/c1-11-15(10-20)17(13-5-3-6-14(9-13)22(24)25)16(12(2)21-11)18(23)26-8-4-7-19/h3,5-6,9,17,21,24H,4,8H2,1-2H3/q-1.
What are the key properties of 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 353.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 163167734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).