ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate

C99H110F3N13O17S3 — CID 158429486

About ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate

ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate (PubChem CID 158429486) has the molecular formula C99H110F3N13O17S3 and a molecular weight of 1907.24 g/mol. Its IUPAC name is ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
• PubChem CID: 158429486
• Molecular Formula: C99H110F3N13O17S3
• Molecular Weight: 1907.24 g/mol
• Exact Mass: 1905.73
• IUPAC Name: ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3cc(C)on3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(C)(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CCCCC2)c1=O
• InChI: InChI=1S/C28H33N3O4S.C26H31N3O4S.C23H22F3N3O4S.C22H24N4O5/c1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-5-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-11-8-16-34-20)18-9-6-7-10-19(18)29(24(21)31)17-26(2,3)4;1-2-33-22(32)18-19(27-9-11-28(12-10-27)20(30)17-8-5-13-34-17)15-6-3-4-7-16(15)29(21(18)31)14-23(24,25)26;1-4-30-22(29)18-19(15-7-5-6-8-17(15)24(3)21(18)28)25-9-11-26(12-10-25)20(27)16-13-14(2)31-23-16/h6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;6-11,16H,5,12-15,17H2,1-4H3;3-8,13H,2,9-12,14H2,1H3;5-8,13H,4,9-12H2,1-3H3
• InChIKey: HBMCJVNJBPIEBI-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 313.43 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.24
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?

The IUPAC name of ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate (CID 158429486) is ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cc(C)on3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(C)(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CCCCC2)c1=O.

What is the InChIKey of ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?

The InChIKey is HBMCJVNJBPIEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S.C26H31N3O4S.C23H22F3N3O4S.C22H24N4O5/c1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-5-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-11-8-16-34-20)18-9-6-7-10-19(18)29(24(21)31)17-26(2,3)4;1-2-33-22(32)18-19(27-9-11-28(12-10-27)20(30)17-8-5-13-34-17)15-6-3-4-7-16(15)29(21(18)31)14-23(24,25)26;1-4-30-22(29)18-19(15-7-5-6-8-17(15)24(3)21(18)28)25-9-11-26(12-10-25)20(27)16-13-14(2)31-23-16/h6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;6-11,16H,5,12-15,17H2,1-4H3;3-8,13H,2,9-12,14H2,1H3;5-8,13H,4,9-12H2,1-3H3.

What are the key properties of ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?

ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate has a molecular weight of 1907.24 g/mol, XLogP of 14.77, 20 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate is sourced from PubChem (CID 158429486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).