4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one

C91H98N14O16S3 — CID 159490512

About 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one

4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one (PubChem CID 159490512) has the molecular formula C91H98N14O16S3 and a molecular weight of 1740.07 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one.

Molecular Properties

• Compound Name: 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one
• PubChem CID: 159490512
• Molecular Formula: C91H98N14O16S3
• Molecular Weight: 1740.07 g/mol
• Exact Mass: 1738.64
• IUPAC Name: 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one
• SMILES: CC(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CCOC(=O)c1c(N2CCN(C(=O)C3CCCS3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccsc2)c1=O.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)c2ccccc21
• InChI: InChI=1S/C26H25N3O4S2.C22H24N4O5.C22H27N3O4S.C21H22N4O3/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-35-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-34-17-18;1-15(2)14-25-17-7-4-3-6-16(17)19(20(22(25)28)26(29)30)23-9-11-24(12-10-23)21(27)18-8-5-13-31-18;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;1-22-18-10-6-5-9-17(18)19(20(21(22)26)25(27)28)24-13-11-23(12-14-24)15-16-7-3-2-4-8-16/h3-9,14-15,17H,2,10-13,16H2,1H3;3-8,13,15H,9-12,14H2,1-2H3;4-5,7-8,17H,3,6,9-14H2,1-2H3;2-10H,11-15H2,1H3
• InChIKey: LYDBHLBBXPFISG-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 317.15 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.07
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one?

The IUPAC name of 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one (CID 159490512) is 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one.

What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one?

The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one is CC(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CCOC(=O)c1c(N2CCN(C(=O)C3CCCS3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccsc2)c1=O.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)c2ccccc21.

What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one?

The InChIKey is LYDBHLBBXPFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2.C22H24N4O5.C22H27N3O4S.C21H22N4O3/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-35-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-34-17-18;1-15(2)14-25-17-7-4-3-6-16(17)19(20(22(25)28)26(29)30)23-9-11-24(12-10-23)21(27)18-8-5-13-31-18;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;1-22-18-10-6-5-9-17(18)19(20(21(22)26)25(27)28)24-13-11-23(12-14-24)15-16-7-3-2-4-8-16/h3-9,14-15,17H,2,10-13,16H2,1H3;3-8,13,15H,9-12,14H2,1-2H3;4-5,7-8,17H,3,6,9-14H2,1-2H3;2-10H,11-15H2,1H3.

What are the key properties of 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one?

4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one has a molecular weight of 1740.07 g/mol, XLogP of 12.46, 19 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-benzylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one;ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one is sourced from PubChem (CID 159490512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).