2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

C22H22N2O6 — CID 175060204

IUPAC2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C(C)(Cc2ccccc2)N1
InChIInChI=1S/C22H22N2O6/c1-13-17(20(25)26)18(15-9-6-10-16(11-15)24(29)30)19(21(27)28)22(2,23-13)12-14-7-4-3-5-8-14/h3-11,18-19,23H,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyWPPMCPYELOESOK-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.34
Rot. Bonds6

About 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 175060204) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
PubChem CID175060204
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C(C)(Cc2ccccc2)N1
InChIInChI=1S/C22H22N2O6/c1-13-17(20(25)26)18(15-9-6-10-16(11-15)24(29)30)19(21(27)28)22(2,23-13)12-14-7-4-3-5-8-14/h3-11,18-19,23H,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyWPPMCPYELOESOK-UHFFFAOYSA-N
XLogP3.34
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic 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-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
CID 67900290
2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride
CID 173392093
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769600
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 69492439
2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70092479
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one
CID 11809730
dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5227652
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
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-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (CID 175060204) is 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C(C)(Cc2ccccc2)N1.
What is the InChIKey of 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WPPMCPYELOESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13-17(20(25)26)18(15-9-6-10-16(11-15)24(29)30)19(21(27)28)22(2,23-13)12-14-7-4-3-5-8-14/h3-11,18-19,23H,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 175060204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).