ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C68H71N9O13S — CID 158929818

About ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 158929818) has the molecular formula C68H71N9O13S and a molecular weight of 1254.43 g/mol. Its IUPAC name is ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 158929818
• Molecular Formula: C68H71N9O13S
• Molecular Weight: 1254.43 g/mol
• Exact Mass: 1253.49
• IUPAC Name: ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(C)c1=O
• InChI: InChI=1S/C24H25N3O4.C22H23N3O5.C22H23N3O4S/c1-3-31-24(30)20-21(18-11-7-8-12-19(18)25(2)23(20)29)26-13-15-27(16-14-26)22(28)17-9-5-4-6-10-17;2*1-3-29-22(28)18-19(15-7-4-5-8-16(15)23(2)21(18)27)24-10-12-25(13-11-24)20(26)17-9-6-14-30-17/h4-12H,3,13-16H2,1-2H3;2*4-9,14H,3,10-13H2,1-2H3
• InChIKey: JIXGWQMXTAPSAS-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 228.69 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.43
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 158929818) is ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(C)c1=O.

What is the InChIKey of ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The InChIKey is JIXGWQMXTAPSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4.C22H23N3O5.C22H23N3O4S/c1-3-31-24(30)20-21(18-11-7-8-12-19(18)25(2)23(20)29)26-13-15-27(16-14-26)22(28)17-9-5-4-6-10-17;2*1-3-29-22(28)18-19(15-7-4-5-8-16(15)23(2)21(18)27)24-10-12-25(13-11-24)20(26)17-9-6-14-30-17/h4-12H,3,13-16H2,1-2H3;2*4-9,14H,3,10-13H2,1-2H3.

What are the key properties of ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1254.43 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 158929818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).