1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C68H70IN15O7S — CID 157295302

About 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 157295302) has the molecular formula C68H70IN15O7S and a molecular weight of 1368.38 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 157295302
• Molecular Formula: C68H70IN15O7S
• Molecular Weight: 1368.38 g/mol
• Exact Mass: 1367.43
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• SMILES: CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2cc(I)ccc21.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccco3)CC1)c(C#N)c(=O)n2CCN(C)C.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc21
• InChI: InChI=1S/C24H27N5O3.C23H24IN5O2S.C21H19N5O2/c1-17-6-7-20-18(15-17)22(19(16-25)23(30)29(20)13-8-26(2)3)27-9-11-28(12-10-27)24(31)21-5-4-14-32-21;1-26(2)7-12-29-19-6-5-16(24)14-17(19)21(18(15-25)22(29)30)27-8-10-28(11-9-27)23(31)20-4-3-13-32-20;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/h4-7,14-15H,8-13H2,1-3H3;3-6,13-14H,7-12H2,1-2H3;2-9H,10-13H2,1H3
• InChIKey: BBGVBKJMYIDMSB-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 240.53 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.38
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 157295302) is 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]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-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2cc(I)ccc21.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccco3)CC1)c(C#N)c(=O)n2CCN(C)C.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc21.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The InChIKey is BBGVBKJMYIDMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C23H24IN5O2S.C21H19N5O2/c1-17-6-7-20-18(15-17)22(19(16-25)23(30)29(20)13-8-26(2)3)27-9-11-28(12-10-27)24(31)21-5-4-14-32-21;1-26(2)7-12-29-19-6-5-16(24)14-17(19)21(18(15-25)22(29)30)27-8-10-28(11-9-27)23(31)20-4-3-13-32-20;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/h4-7,14-15H,8-13H2,1-3H3;3-6,13-14H,7-12H2,1-2H3;2-9H,10-13H2,1H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 1368.38 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-6-iodo-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 157295302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).