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

C71H77F3N10O13S2 — CID 159834847

About 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-(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 159834847) has the molecular formula C71H77F3N10O13S2 and a molecular weight of 1399.58 g/mol. Its IUPAC name is 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-(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: 159834847
• Molecular Formula: C71H77F3N10O13S2
• Molecular Weight: 1399.58 g/mol
• Exact Mass: 1398.51
• IUPAC Name: 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
• InChI: InChI=1S/C26H31N3O4S.C23H22F3N3O4S.C22H24N4O5/c1-5-33-25(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/h6-11,16H,5,12-15,17H2,1-4H3;3-8,13H,2,9-12,14H2,1H3;5-8,13H,4,9-12H2,1-3H3
• InChIKey: NNXVIRIUWBDGGG-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 241.58 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.58
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-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-(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 159834847) is 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-(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-(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.

What is the InChIKey of 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 NNXVIRIUWBDGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S.C23H22F3N3O4S.C22H24N4O5/c1-5-33-25(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/h6-11,16H,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-(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-(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 1399.58 g/mol, XLogP of 9.99, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 159834847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).