1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C76H68F2N14O7S — CID 159275482

About 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 159275482) has the molecular formula C76H68F2N14O7S and a molecular weight of 1359.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 159275482
• Molecular Formula: C76H68F2N14O7S
• Molecular Weight: 1359.53 g/mol
• Exact Mass: 1358.51
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• SMILES: CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.N#Cc1c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
• InChI: InChI=1S/C27H22FN5O2.C26H21FN4O3.C23H25N5O2S/c28-21-7-5-19(6-8-21)18-33-24-4-2-1-3-22(24)25(23(17-29)27(33)35)31-13-15-32(16-14-31)26(34)20-9-11-30-12-10-20;27-19-9-7-18(8-10-19)17-31-22-5-2-1-4-20(22)24(21(16-28)25(31)32)29-11-13-30(14-12-29)26(33)23-6-3-15-34-23;1-25(2)9-14-28-19-7-4-3-6-17(19)21(18(16-24)22(28)29)26-10-12-27(13-11-26)23(30)20-8-5-15-31-20/h1-12H,13-16,18H2;1-10,15H,11-14,17H2;3-8,15H,9-14H2,1-2H3
• InChIKey: KYGFEKDKJNGHOC-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 237.29 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.53
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 159275482) is 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.N#Cc1c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The InChIKey is KYGFEKDKJNGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2.C26H21FN4O3.C23H25N5O2S/c28-21-7-5-19(6-8-21)18-33-24-4-2-1-3-22(24)25(23(17-29)27(33)35)31-13-15-32(16-14-31)26(34)20-9-11-30-12-10-20;27-19-9-7-18(8-10-19)17-31-22-5-2-1-4-20(22)24(21(16-28)25(31)32)29-11-13-30(14-12-29)26(33)23-6-3-15-34-23;1-25(2)9-14-28-19-7-4-3-6-17(19)21(18(16-24)22(28)29)26-10-12-27(13-11-26)23(30)20-8-5-15-31-20/h1-12H,13-16,18H2;1-10,15H,11-14,17H2;3-8,15H,9-14H2,1-2H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 1359.53 g/mol, XLogP of 9.49, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 159275482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).