ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C28H33FN2O6 — CID 42761315

About ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761315) has the molecular formula C28H33FN2O6 and a molecular weight of 512.58 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 42761315
• Molecular Formula: C28H33FN2O6
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.23
• IUPAC Name: ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC(=O)N(C)CCc2ccc(OC)c(OC)c2)C(=O)CC1c1ccc(F)cc1
• InChI: InChI=1S/C28H33FN2O6/c1-6-37-28(34)27-18(2)31(25(32)16-22(27)20-8-10-21(29)11-9-20)17-26(33)30(3)14-13-19-7-12-23(35-4)24(15-19)36-5/h7-12,15,22H,6,13-14,16-17H2,1-5H3
• InChIKey: GKXWPVSRDFXIQX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761315) is ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)N(C)CCc2ccc(OC)c(OC)c2)C(=O)CC1c1ccc(F)cc1.

What is the InChIKey of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is GKXWPVSRDFXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O6/c1-6-37-28(34)27-18(2)31(25(32)16-22(27)20-8-10-21(29)11-9-20)17-26(33)30(3)14-13-19-7-12-23(35-4)24(15-19)36-5/h7-12,15,22H,6,13-14,16-17H2,1-5H3.

What are the key properties of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 512.58 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).