1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

C₇₉H₇₉Cl₃N₁₄O₈ — CID 158300603

About 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (PubChem CID 158300603) has the molecular formula C₇₉H₇₉Cl₃N₁₄O₈ and a molecular weight of 1458.95 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
• PubChem CID: 158300603
• Molecular Formula: C₇₉H₇₉Cl₃N₁₄O₈
• Molecular Weight: 1458.95 g/mol
• Exact Mass: 1456.53
• IUPAC Name: 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
• SMILES: CN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1C#N.CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(Cc4ccccc4)c4ccc(C)cc34)CC2)cc1
• InChI: InChI=1S/C30H28N4O3.C26H26Cl3N5O2.C23H25N5O3/c1-21-8-13-27-25(18-21)28(26(19-31)30(36)34(27)20-22-6-4-3-5-7-22)32-14-16-33(17-15-32)29(35)23-9-11-24(37-2)12-10-23;1-32(2)8-3-13-36-25-20(16-30)24(19-15-18(27)5-7-23(19)31-25)33-9-11-34(12-10-33)26(35)17-4-6-21(28)22(29)14-17;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/h3-13,18H,14-17,20H2,1-2H3;4-7,14-15H,3,8-13H2,1-2H3;3-8,15H,9-14H2,1-2H3
• InChIKey: GMLKSDGNZIMXPD-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 236.99 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.95
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The IUPAC name of 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (CID 158300603) is 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

What is the SMILES notation for 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The canonical SMILES for 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is CN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1C#N.CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(Cc4ccccc4)c4ccc(C)cc34)CC2)cc1.

What is the InChIKey of 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The InChIKey is GMLKSDGNZIMXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3.C26H26Cl3N5O2.C23H25N5O3/c1-21-8-13-27-25(18-21)28(26(19-31)30(36)34(27)20-22-6-4-3-5-7-22)32-14-16-33(17-15-32)29(35)23-9-11-24(37-2)12-10-23;1-32(2)8-3-13-36-25-20(16-30)24(19-15-18(27)5-7-23(19)31-25)33-9-11-34(12-10-33)26(35)17-4-6-21(28)22(29)14-17;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/h3-13,18H,14-17,20H2,1-2H3;4-7,14-15H,3,8-13H2,1-2H3;3-8,15H,9-14H2,1-2H3.

What are the key properties of 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 1458.95 g/mol, XLogP of 11.55, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 158300603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158300603 — identifiers, structure, computed properties (public domain)

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