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

C35H39N3O4 — CID 4317880

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

ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 4317880) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 4317880
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C(=O)CC1c1ccccc1C
• InChI: InChI=1S/C35H39N3O4/c1-4-42-35(41)33-26(3)38(32(39)22-31(33)30-16-9-8-11-25(30)2)24-28-14-10-15-29(21-28)34(40)37-19-17-36(18-20-37)23-27-12-6-5-7-13-27/h5-16,21,31H,4,17-20,22-24H2,1-3H3
• InChIKey: VYDQQGRJDFBOBW-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 4317880) is ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C(=O)CC1c1ccccc1C.

What is the InChIKey of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is VYDQQGRJDFBOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-4-42-35(41)33-26(3)38(32(39)22-31(33)30-16-9-8-11-25(30)2)24-28-14-10-15-29(21-28)34(40)37-19-17-36(18-20-37)23-27-12-6-5-7-13-27/h5-16,21,31H,4,17-20,22-24H2,1-3H3.

What are the key properties of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 565.71 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4317880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).