4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

C64H61N13O16S2 — CID 157069401

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 157069401) has the molecular formula C64H61N13O16S2 and a molecular weight of 1332.40 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

• Compound Name: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
• PubChem CID: 157069401
• Molecular Formula: C64H61N13O16S2
• Molecular Weight: 1332.40 g/mol
• Exact Mass: 1331.38
• IUPAC Name: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
• SMILES: CC(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccsc3)c3ccccc23)CC1
• InChI: InChI=1S/C23H20N4O5S.C22H24N4O5.C19H17N5O6S/c28-22(19-6-3-12-32-19)25-10-8-24(9-11-25)20-17-4-1-2-5-18(17)26(14-16-7-13-33-15-16)23(29)21(20)27(30)31;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;1-20-13-5-3-2-4-12(13)16(17(19(20)26)24(29)30)21-8-10-22(11-9-21)18(25)14-6-7-15(31-14)23(27)28/h1-7,12-13,15H,8-11,14H2;3-8,13,15H,9-12,14H2,1-2H3;2-7H,8-11H2,1H3
• InChIKey: ACGCNADJRVQSEY-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 335.49 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.40
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?

The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (CID 157069401) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.

What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?

The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is CC(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccsc3)c3ccccc23)CC1.

What is the InChIKey of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?

The InChIKey is ACGCNADJRVQSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S.C22H24N4O5.C19H17N5O6S/c28-22(19-6-3-12-32-19)25-10-8-24(9-11-25)20-17-4-1-2-5-18(17)26(14-16-7-13-33-15-16)23(29)21(20)27(30)31;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;1-20-13-5-3-2-4-12(13)16(17(19(20)26)24(29)30)21-8-10-22(11-9-21)18(25)14-6-7-15(31-14)23(27)28/h1-7,12-13,15H,8-11,14H2;3-8,13,15H,9-12,14H2,1-2H3;2-7H,8-11H2,1H3.

What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?

4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1332.40 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 157069401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).