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

C31H32N2O4 — CID 42761171

IUPACethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=O)CC1c1cccc(C)c1
InChIInChI=1S/C31H32N2O4/c1-4-37-31(36)29-22(3)33(28(34)18-27(29)25-14-8-10-21(2)16-25)20-24-13-9-15-26(17-24)30(35)32-19-23-11-6-5-7-12-23/h5-17,27H,4,18-20H2,1-3H3,(H,32,35)
InChIKeyRYZNJBKYGYQKPU-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.28
Rot. Bonds8

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

ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761171) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42761171
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Nameethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=O)CC1c1cccc(C)c1
InChIInChI=1S/C31H32N2O4/c1-4-37-31(36)29-22(3)33(28(34)18-27(29)25-14-8-10-21(2)16-25)20-24-13-9-15-26(17-24)30(35)32-19-23-11-6-5-7-12-23/h5-17,27H,4,18-20H2,1-3H3,(H,32,35)
InChIKeyRYZNJBKYGYQKPU-UHFFFAOYSA-N
XLogP5.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 1-[[3-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662717
ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662701
ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3951557
ethyl 1-[[3-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4567770
ethyl 6-methyl-1-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 42761190
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5025485
ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662642
ethyl (4R)-1-[2-(benzylamino)-2-oxoethyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7347805
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 5207037
ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3963991
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761171) is ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=O)CC1c1cccc(C)c1.
What is the InChIKey of ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is RYZNJBKYGYQKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-4-37-31(36)29-22(3)33(28(34)18-27(29)25-14-8-10-21(2)16-25)20-24-13-9-15-26(17-24)30(35)32-19-23-11-6-5-7-12-23/h5-17,27H,4,18-20H2,1-3H3,(H,32,35).
What are the key properties of ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).