5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

C20H21N3O7 — CID 23004104

IUPAC5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)OCCC#N)CC(C(=O)O)=C(COC)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O7/c1-3-17-16(20(26)30-10-4-9-21)11-15(19(24)25)18(12-29-2)22(17)13-5-7-14(8-6-13)23(27)28/h5-8H,3-4,10-12H2,1-2H3,(H,24,25)
InChIKeyCDTKJOPQRBPZCD-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.91
Rot. Bonds9

About 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 23004104) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID23004104
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)OCCC#N)CC(C(=O)O)=C(COC)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O7/c1-3-17-16(20(26)30-10-4-9-21)11-15(19(24)25)18(12-29-2)22(17)13-5-7-14(8-6-13)23(27)28/h5-8H,3-4,10-12H2,1-2H3,(H,24,25)
InChIKeyCDTKJOPQRBPZCD-UHFFFAOYSA-N
XLogP2.91
TPSA143.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 18360794
dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 23325418
dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70052529
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 70416142
5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139658748
dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 140983490
5-(2-Aminoethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;nitrobenzene
CID 141840811
diethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 161995361
1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 168867153
Triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175195848

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 23004104) is 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is CCC1=C(C(=O)OCCC#N)CC(C(=O)O)=C(COC)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is CDTKJOPQRBPZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-3-17-16(20(26)30-10-4-9-21)11-15(19(24)25)18(12-29-2)22(17)13-5-7-14(8-6-13)23(27)28/h5-8H,3-4,10-12H2,1-2H3,(H,24,25).
What are the key properties of 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 415.40 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23004104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).