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

IUPAC1-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
SMILESCN(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
InChIInChI=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
InChIKeyGMLKSDGNZIMXPD-UHFFFAOYSA-N
MW1458.95 g/mol
LogP11.55
Rot. Bonds17

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 Name1-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 CID158300603
Molecular FormulaC79H79Cl3N14O8
Molecular Weight1458.95 g/mol
Exact Mass1456.53
IUPAC Name1-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
SMILESCN(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
InChIInChI=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
InChIKeyGMLKSDGNZIMXPD-UHFFFAOYSA-N
XLogP11.55
TPSA236.99 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.95
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).