1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C73H69ClN14O6S — CID 159043622

About 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 159043622) has the molecular formula C73H69ClN14O6S and a molecular weight of 1305.97 g/mol. Its IUPAC name is 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 159043622
• Molecular Formula: C73H69ClN14O6S
• Molecular Weight: 1305.97 g/mol
• Exact Mass: 1304.49
• IUPAC Name: 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• SMILES: CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C#N.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C26H28ClN5O2.C26H22N4O2S.C21H19N5O2/c1-30(2)12-5-17-34-25-22(18-28)24(21-6-3-4-7-23(21)29-25)31-13-15-32(16-14-31)26(33)19-8-10-20(27)11-9-19;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-24-18-8-3-2-6-15(18)19(16(14-22)20(24)27)25-10-12-26(13-11-25)21(28)17-7-4-5-9-23-17/h3-4,6-11H,5,12-17H2,1-2H3;1-11,16H,12-15,18H2;2-9H,10-13H2,1H3
• InChIKey: JWJPAZLJTQVDCN-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 224.27 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.97
LogP ≤ 5	9.77
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 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 159043622) is 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C#N.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccccc2)c1=O.

What is the InChIKey of 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The InChIKey is JWJPAZLJTQVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2.C26H22N4O2S.C21H19N5O2/c1-30(2)12-5-17-34-25-22(18-28)24(21-6-3-4-7-23(21)29-25)31-13-15-32(16-14-31)26(33)19-8-10-20(27)11-9-19;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-24-18-8-3-2-6-15(18)19(16(14-22)20(24)27)25-10-12-26(13-11-25)21(28)17-7-4-5-9-23-17/h3-4,6-11H,5,12-17H2,1-2H3;1-11,16H,12-15,18H2;2-9H,10-13H2,1H3.

What are the key properties of 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 1305.97 g/mol, XLogP of 9.77, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 159043622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).