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

C38H38N2O4 — CID 42662701

IUPACethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NC(Cc3ccccc3)c3ccccc3)c2)C(=O)CC1c1cccc(C)c1
InChIInChI=1S/C38H38N2O4/c1-4-44-38(43)36-27(3)40(35(41)24-33(36)31-19-11-13-26(2)21-31)25-29-16-12-20-32(22-29)37(42)39-34(30-17-9-6-10-18-30)23-28-14-7-5-8-15-28/h5-22,33-34H,4,23-25H2,1-3H3,(H,39,42)
InChIKeySLLQIQJYYJWORJ-UHFFFAOYSA-N
MW586.73 g/mol
LogP7.06
Rot. Bonds10

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

ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42662701) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42662701
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Nameethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NC(Cc3ccccc3)c3ccccc3)c2)C(=O)CC1c1cccc(C)c1
InChIInChI=1S/C38H38N2O4/c1-4-44-38(43)36-27(3)40(35(41)24-33(36)31-19-11-13-26(2)21-31)25-29-16-12-20-32(22-29)37(42)39-34(30-17-9-6-10-18-30)23-28-14-7-5-8-15-28/h5-22,33-34H,4,23-25H2,1-3H3,(H,39,42)
InChIKeySLLQIQJYYJWORJ-UHFFFAOYSA-N
XLogP7.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(1,2-diphenylethylamino)-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3916593
ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3622711
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
ethyl 1-[[3-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4567770
ethyl 1-[[3-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662717
ethyl 1-[[4-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4018215
ethyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761203
ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 3360745
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 (4S)-1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7417222
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42662701) is ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NC(Cc3ccccc3)c3ccccc3)c2)C(=O)CC1c1cccc(C)c1.
What is the InChIKey of ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is SLLQIQJYYJWORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-4-44-38(43)36-27(3)40(35(41)24-33(36)31-19-11-13-26(2)21-31)25-29-16-12-20-32(22-29)37(42)39-34(30-17-9-6-10-18-30)23-28-14-7-5-8-15-28/h5-22,33-34H,4,23-25H2,1-3H3,(H,39,42).
What are the key properties of ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 586.73 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42662701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).