[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

C22H22N2O4 — CID 2565369

IUPAC[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1C
InChIInChI=1S/C22H22N2O4/c1-13-7-8-17(10-14(13)2)24-15(3)11-19(16(24)4)20(25)12-28-22(27)18-6-5-9-23-21(18)26/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeyYHVNCMXSOYCCJG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.44
Rot. Bonds5

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2565369) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID2565369
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1C
InChIInChI=1S/C22H22N2O4/c1-13-7-8-17(10-14(13)2)24-15(3)11-19(16(24)4)20(25)12-28-22(27)18-6-5-9-23-21(18)26/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeyYHVNCMXSOYCCJG-UHFFFAOYSA-N
XLogP3.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate 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

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2472065
2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester
CID 2522066
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534587
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534595
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534924
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2649899
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 16304931
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2470331
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2489883
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2565492

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (CID 2565369) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is YHVNCMXSOYCCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-7-8-17(10-14(13)2)24-15(3)11-19(16(24)4)20(25)12-28-22(27)18-6-5-9-23-21(18)26/h5-11H,12H2,1-4H3,(H,23,26).
What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2565369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).