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

C74H84N10O12S — CID 158415052

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

ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 158415052) has the molecular formula C74H84N10O12S and a molecular weight of 1337.61 g/mol. Its IUPAC name is ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 158415052
• Molecular Formula: C74H84N10O12S
• Molecular Weight: 1337.61 g/mol
• Exact Mass: 1336.60
• IUPAC Name: ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(Cc3ccco3)CC2)c2ccccc2n(C)c1=O
• InChI: InChI=1S/C29H35N3O4S.C23H24N4O4.C22H25N3O4/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-3-31-23(30)19-20(17-8-4-5-9-18(17)25(2)22(19)29)26-11-13-27(14-12-26)21(28)16-7-6-10-24-15-16;1-3-28-22(27)19-20(17-8-4-5-9-18(17)23(2)21(19)26)25-12-10-24(11-13-25)15-16-7-6-14-29-16/h6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;4-10,15H,3,11-14H2,1-2H3;4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: GZUBOCBWQVJNPC-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 224.51 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.61
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 158415052) is ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

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

The canonical SMILES for ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(Cc3ccco3)CC2)c2ccccc2n(C)c1=O.

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

The InChIKey is GZUBOCBWQVJNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S.C23H24N4O4.C22H25N3O4/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-3-31-23(30)19-20(17-8-4-5-9-18(17)25(2)22(19)29)26-11-13-27(14-12-26)21(28)16-7-6-10-24-15-16;1-3-28-22(27)19-20(17-8-4-5-9-18(17)23(2)21(19)26)25-12-10-24(11-13-25)15-16-7-6-14-29-16/h6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;4-10,15H,3,11-14H2,1-2H3;4-9,14H,3,10-13,15H2,1-2H3.

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

ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1337.61 g/mol, XLogP of 9.88, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 158415052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).