4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile

C69H72F3N13O8 — CID 157174737

About 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile

4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile (PubChem CID 157174737) has the molecular formula C69H72F3N13O8 and a molecular weight of 1268.41 g/mol. Its IUPAC name is 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile
• PubChem CID: 157174737
• Molecular Formula: C69H72F3N13O8
• Molecular Weight: 1268.41 g/mol
• Exact Mass: 1267.56
• IUPAC Name: 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile
• SMILES: COc1ccc(C(=O)N2CCN(c3c(C#N)c(OCCCN(C)C)nc4ccccc34)CC2)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCCC3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O
• InChI: InChI=1S/C27H31N5O3.C21H17F3N4O3.C21H24N4O2/c1-30(2)13-6-18-35-26-23(19-28)25(22-7-4-5-8-24(22)29-26)31-14-16-32(17-15-31)27(33)20-9-11-21(34-3)12-10-20;22-21(23,24)13-28-16-5-2-1-4-14(16)18(15(12-25)19(28)29)26-7-9-27(10-8-26)20(30)17-6-3-11-31-17;1-23-18-9-5-4-8-16(18)19(17(14-22)21(23)27)24-10-12-25(13-11-24)20(26)15-6-2-3-7-15/h4-5,7-12H,6,13-18H2,1-3H3;1-6,11H,7-10,13H2;4-5,8-9,15H,2-3,6-7,10-13H2,1H3
• InChIKey: ANWKWYOEVIBKIW-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 233.75 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.41
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?

The IUPAC name of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile (CID 157174737) is 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?

The canonical SMILES for 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile is COc1ccc(C(=O)N2CCN(c3c(C#N)c(OCCCN(C)C)nc4ccccc34)CC2)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCCC3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.

What is the InChIKey of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?

The InChIKey is ANWKWYOEVIBKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.C21H17F3N4O3.C21H24N4O2/c1-30(2)13-6-18-35-26-23(19-28)25(22-7-4-5-8-24(22)29-26)31-14-16-32(17-15-31)27(33)20-9-11-21(34-3)12-10-20;22-21(23,24)13-28-16-5-2-1-4-14(16)18(15(12-25)19(28)29)26-7-9-27(10-8-26)20(30)17-6-3-11-31-17;1-23-18-9-5-4-8-16(18)19(17(14-22)21(23)27)24-10-12-25(13-11-24)20(26)15-6-2-3-7-15/h4-5,7-12H,6,13-18H2,1-3H3;1-6,11H,7-10,13H2;4-5,8-9,15H,2-3,6-7,10-13H2,1H3.

What are the key properties of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?

4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile has a molecular weight of 1268.41 g/mol, XLogP of 8.65, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 157174737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).