ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C28H34N2O4 — CID 3932155

IUPACethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCCCNC(=O)c1cccc(CN2C(=O)CC(c3ccccc3C)C(C(=O)OCC)=C2C)c1
InChIInChI=1S/C28H34N2O4/c1-5-7-15-29-27(32)22-13-10-12-21(16-22)18-30-20(4)26(28(33)34-6-2)24(17-25(30)31)23-14-9-8-11-19(23)3/h8-14,16,24H,5-7,15,17-18H2,1-4H3,(H,29,32)
InChIKeyQIGKTBAMVWUEOX-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.88
Rot. Bonds9

About ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 3932155) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID3932155
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nameethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCCCNC(=O)c1cccc(CN2C(=O)CC(c3ccccc3C)C(C(=O)OCC)=C2C)c1
InChIInChI=1S/C28H34N2O4/c1-5-7-15-29-27(32)22-13-10-12-21(16-22)18-30-20(4)26(28(33)34-6-2)24(17-25(30)31)23-14-9-8-11-19(23)3/h8-14,16,24H,5-7,15,17-18H2,1-4H3,(H,29,32)
InChIKeyQIGKTBAMVWUEOX-UHFFFAOYSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 3932155) is ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCCCNC(=O)c1cccc(CN2C(=O)CC(c3ccccc3C)C(C(=O)OCC)=C2C)c1.
What is the InChIKey of ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QIGKTBAMVWUEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-5-7-15-29-27(32)22-13-10-12-21(16-22)18-30-20(4)26(28(33)34-6-2)24(17-25(30)31)23-14-9-8-11-19(23)3/h8-14,16,24H,5-7,15,17-18H2,1-4H3,(H,29,32).
What are the key properties of ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3932155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).