benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C29H26N2O3 — CID 42854145

IUPACbenzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C)CC(=O)N1Cc1cccc(C#N)c1
InChIInChI=1S/C29H26N2O3/c1-20-9-6-7-14-25(20)26-16-27(32)31(18-24-13-8-12-23(15-24)17-30)21(2)28(26)29(33)34-19-22-10-4-3-5-11-22/h3-15,26H,16,18-19H2,1-2H3
InChIKeyVRZPBZRJVWHIME-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.40
Rot. Bonds6

About benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854145) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854145
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Namebenzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C)CC(=O)N1Cc1cccc(C#N)c1
InChIInChI=1S/C29H26N2O3/c1-20-9-6-7-14-25(20)26-16-27(32)31(18-24-13-8-12-23(15-24)17-30)21(2)28(26)29(33)34-19-22-10-4-3-5-11-22/h3-15,26H,16,18-19H2,1-2H3
InChIKeyVRZPBZRJVWHIME-UHFFFAOYSA-N
XLogP5.40
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 1-[(3-cyanophenyl)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 benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854145) is benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C)CC(=O)N1Cc1cccc(C#N)c1.
What is the InChIKey of benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is VRZPBZRJVWHIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-20-9-6-7-14-25(20)26-16-27(32)31(18-24-13-8-12-23(15-24)17-30)21(2)28(26)29(33)34-19-22-10-4-3-5-11-22/h3-15,26H,16,18-19H2,1-2H3.
What are the key properties of benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).