1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one

C66H69F3N12O14S — CID 158668804

About 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one

1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one (PubChem CID 158668804) has the molecular formula C66H69F3N12O14S and a molecular weight of 1343.41 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
• PubChem CID: 158668804
• Molecular Formula: C66H69F3N12O14S
• Molecular Weight: 1343.41 g/mol
• Exact Mass: 1342.47
• IUPAC Name: 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
• SMILES: CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC(F)(F)F)c3ccccc23)CC1
• InChI: InChI=1S/C23H26N4O5.C23H26N4O4S.C20H17F3N4O5/c2*1-23(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;21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h2*4-9,14H,10-13,15H2,1-3H3;1-6,11H,7-10,12H2
• InChIKey: IDRRYPQOTAIICV-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 292.35 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.41
LogP ≤ 5	10.52
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;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?

The IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one (CID 158668804) is 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?

The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one is CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC(F)(F)F)c3ccccc23)CC1.

What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?

The InChIKey is IDRRYPQOTAIICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5.C23H26N4O4S.C20H17F3N4O5/c2*1-23(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;21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h2*4-9,14H,10-13,15H2,1-3H3;1-6,11H,7-10,12H2.

What are the key properties of 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?

1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one has a molecular weight of 1343.41 g/mol, XLogP of 10.52, 12 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;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one is sourced from PubChem (CID 158668804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).