6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile

C74H68ClFN12O8S — CID 162034684

About 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile

6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 162034684) has the molecular formula C74H68ClFN12O8S and a molecular weight of 1339.95 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 162034684
• Molecular Formula: C74H68ClFN12O8S
• Molecular Weight: 1339.95 g/mol
• Exact Mass: 1338.47
• IUPAC Name: 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile
• SMILES: COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(Cc4ccc(F)cc4)c4ccc(Cl)cc34)CC2)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)Cc3cccs3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C29H24ClFN4O3.C24H24N4O3.C21H20N4O2S/c1-38-23-9-4-20(5-10-23)28(36)34-14-12-33(13-15-34)27-24-16-21(30)6-11-26(24)35(29(37)25(27)17-32)18-19-2-7-22(31)8-3-19;25-16-19-22(26-11-13-27(14-12-26)24(30)21-10-5-15-31-21)18-8-3-4-9-20(18)28(23(19)29)17-6-1-2-7-17;1-23-18-7-3-2-6-16(18)20(17(14-22)21(23)27)25-10-8-24(9-11-25)19(26)13-15-5-4-12-28-15/h2-11,16H,12-15,18H2,1H3;3-5,8-10,15,17H,1-2,6-7,11-14H2;2-7,12H,8-11,13H2,1H3
• InChIKey: YWMLODRYZZJPDW-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 230.39 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.95
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 162034684) is 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile is COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(Cc4ccc(F)cc4)c4ccc(Cl)cc34)CC2)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)Cc3cccs3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(C2CCCC2)c1=O.

What is the InChIKey of 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile?

The InChIKey is YWMLODRYZZJPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O3.C24H24N4O3.C21H20N4O2S/c1-38-23-9-4-20(5-10-23)28(36)34-14-12-33(13-15-34)27-24-16-21(30)6-11-26(24)35(29(37)25(27)17-32)18-19-2-7-22(31)8-3-19;25-16-19-22(26-11-13-27(14-12-26)24(30)21-10-5-15-31-21)18-8-3-4-9-20(18)28(23(19)29)17-6-1-2-7-17;1-23-18-7-3-2-6-16(18)20(17(14-22)21(23)27)25-10-8-24(9-11-25)19(26)13-15-5-4-12-28-15/h2-11,16H,12-15,18H2,1H3;3-5,8-10,15,17H,1-2,6-7,11-14H2;2-7,12H,8-11,13H2,1H3.

What are the key properties of 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile?

6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 1339.95 g/mol, XLogP of 10.59, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 162034684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).