1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane

C70H88N10O12S — CID 158744232

About 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane

1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane (PubChem CID 158744232) has the molecular formula C70H88N10O12S and a molecular weight of 1293.60 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane
• PubChem CID: 158744232
• Molecular Formula: C70H88N10O12S
• Molecular Weight: 1293.60 g/mol
• Exact Mass: 1292.63
• IUPAC Name: 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane
• SMILES: C.C.C.CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CCOC(=O)c1c(N2CCN(Cc3cccs3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(Cc3ccoc3)CC2)c2ccccc2n(C)c1=O
• InChI: InChI=1S/C23H26N4O5.C22H25N3O4.C22H25N3O3S.3CH4/c1-23(2,3)15-26-17-8-5-4-7-16(17)19(20(22(26)29)27(30)31)24-10-12-25(13-11-24)21(28)18-9-6-14-32-18;1-3-29-22(27)19-20(17-6-4-5-7-18(17)23(2)21(19)26)25-11-9-24(10-12-25)14-16-8-13-28-15-16;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;;;/h4-9,14H,10-13,15H2,1-3H3;4-8,13,15H,3,9-12,14H2,1-2H3;4-9,14H,3,10-13,15H2,1-2H3;3*1H4
• InChIKey: IMRJEATXKJOXHC-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 224.53 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.60
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane?

The IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane (CID 158744232) is 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane?

The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane is C.C.C.CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CCOC(=O)c1c(N2CCN(Cc3cccs3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(Cc3ccoc3)CC2)c2ccccc2n(C)c1=O.

What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane?

The InChIKey is IMRJEATXKJOXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5.C22H25N3O4.C22H25N3O3S.3CH4/c1-23(2,3)15-26-17-8-5-4-7-16(17)19(20(22(26)29)27(30)31)24-10-12-25(13-11-24)21(28)18-9-6-14-32-18;1-3-29-22(27)19-20(17-6-4-5-7-18(17)23(2)21(19)26)25-11-9-24(10-12-25)14-16-8-13-28-15-16;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;;;/h4-9,14H,10-13,15H2,1-3H3;4-8,13,15H,3,9-12,14H2,1-2H3;4-9,14H,3,10-13,15H2,1-2H3;3*1H4.

What are the key properties of 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane?

1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane has a molecular weight of 1293.60 g/mol, XLogP of 11.15, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate;methane is sourced from PubChem (CID 158744232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).