4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

C66H60Cl3IN14O7 — CID 159389476

About 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (PubChem CID 159389476) has the molecular formula C66H60Cl3IN14O7 and a molecular weight of 1394.56 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
• PubChem CID: 159389476
• Molecular Formula: C66H60Cl3IN14O7
• Molecular Weight: 1394.56 g/mol
• Exact Mass: 1392.29
• IUPAC Name: 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
• SMILES: CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(I)ccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccno3)CC2)c2ccccc21
• InChI: InChI=1S/C25H25Cl2N5O2.C22H18ClIN4O2.C19H17N5O3/c1-29(2)9-14-32-22-8-7-19(27)15-20(22)23(21(16-28)25(32)34)30-10-12-31(13-11-30)24(33)17-3-5-18(26)6-4-17;1-26-19-7-6-16(24)12-17(19)20(18(13-25)22(26)30)27-8-10-28(11-9-27)21(29)14-2-4-15(23)5-3-14;1-22-15-5-3-2-4-13(15)17(14(12-20)18(22)25)23-8-10-24(11-9-23)19(26)16-6-7-21-27-16/h3-8,15H,9-14H2,1-2H3;2-7,12H,8-11H2,1H3;2-7H,8-11H2,1H3
• InChIKey: LLXUNEANYKGTTE-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 237.29 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.56
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (CID 159389476) is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

What is the SMILES notation for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The canonical SMILES for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(I)ccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccno3)CC2)c2ccccc21.

What is the InChIKey of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The InChIKey is LLXUNEANYKGTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2.C22H18ClIN4O2.C19H17N5O3/c1-29(2)9-14-32-22-8-7-19(27)15-20(22)23(21(16-28)25(32)34)30-10-12-31(13-11-30)24(33)17-3-5-18(26)6-4-17;1-26-19-7-6-16(24)12-17(19)20(18(13-25)22(26)30)27-8-10-28(11-9-27)21(29)14-2-4-15(23)5-3-14;1-22-15-5-3-2-4-13(15)17(14(12-20)18(22)25)23-8-10-24(11-9-23)19(26)16-6-7-21-27-16/h3-8,15H,9-14H2,1-2H3;2-7,12H,8-11H2,1H3;2-7H,8-11H2,1H3.

What are the key properties of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 1394.56 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 159389476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).