4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C74H66ClFN14O7S — CID 159727282

About 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 159727282) has the molecular formula C74H66ClFN14O7S and a molecular weight of 1349.95 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 159727282
• Molecular Formula: C74H66ClFN14O7S
• Molecular Weight: 1349.95 g/mol
• Exact Mass: 1348.46
• IUPAC Name: 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• SMILES: Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c(C#N)c(=O)n2Cc1ccc(F)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccncc2)c1=O
• InChI: InChI=1S/C29H24ClFN4O2.C25H21N5O2S.C20H21N5O3/c1-19-2-11-26-24(16-19)27(25(17-32)29(37)35(26)18-20-3-9-23(31)10-4-20)33-12-14-34(15-13-33)28(36)21-5-7-22(30)8-6-21;26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18;1-23-16-5-3-2-4-13(16)18(14(12-21)19(23)27)24-8-10-25(11-9-24)20(28)15-6-7-17(26)22-15/h2-11,16H,12-15,18H2,1H3;1-10,15H,11-14,17H2;2-5,15H,6-11H2,1H3,(H,22,26)
• InChIKey: NAUIMALVVQIURJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 250.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.95
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 159727282) is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c(C#N)c(=O)n2Cc1ccc(F)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccncc2)c1=O.

What is the InChIKey of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The InChIKey is NAUIMALVVQIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O2.C25H21N5O2S.C20H21N5O3/c1-19-2-11-26-24(16-19)27(25(17-32)29(37)35(26)18-20-3-9-23(31)10-4-20)33-12-14-34(15-13-33)28(36)21-5-7-22(30)8-6-21;26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18;1-23-16-5-3-2-4-13(16)18(14(12-21)19(23)27)24-8-10-25(11-9-24)20(28)15-6-7-17(26)22-15/h2-11,16H,12-15,18H2,1H3;1-10,15H,11-14,17H2;2-5,15H,6-11H2,1H3,(H,22,26).

What are the key properties of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 1349.95 g/mol, XLogP of 8.66, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 159727282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).