6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

C74H62Cl2FN13O7 — CID 159421316

IUPAC6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccco3)CC1)c(C#N)c(=O)n2Cc1ccc(F)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C27H23FN4O3.C25H21N5O2.C22H18Cl2N4O2/c1-18-4-9-23-21(15-18)25(30-10-12-31(13-11-30)27(34)24-3-2-14-35-24)22(16-29)26(33)32(23)17-19-5-7-20(28)8-6-19;1-28-21-9-5-4-8-19(21)23(20(16-26)24(28)31)29-12-14-30(15-13-29)25(32)22-18-7-3-2-6-17(18)10-11-27-22;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/h2-9,14-15H,10-13,17H2,1H3;2-11H,12-15H2,1H3;2-7,12H,8-11H2,1H3
InChIKeyLPUNCULPAWVIGL-UHFFFAOYSA-N
MW1335.30 g/mol
LogP10.52
Rot. Bonds8

About 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (PubChem CID 159421316) has the molecular formula C74H62Cl2FN13O7 and a molecular weight of 1335.30 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
PubChem CID159421316
Molecular FormulaC74H62Cl2FN13O7
Molecular Weight1335.30 g/mol
Exact Mass1333.43
IUPAC Name6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccco3)CC1)c(C#N)c(=O)n2Cc1ccc(F)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C27H23FN4O3.C25H21N5O2.C22H18Cl2N4O2/c1-18-4-9-23-21(15-18)25(30-10-12-31(13-11-30)27(34)24-3-2-14-35-24)22(16-29)26(33)32(23)17-19-5-7-20(28)8-6-19;1-28-21-9-5-4-8-19(21)23(20(16-26)24(28)31)29-12-14-30(15-13-29)25(32)22-18-7-3-2-6-17(18)10-11-27-22;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/h2-9,14-15H,10-13,17H2,1H3;2-11H,12-15H2,1H3;2-7,12H,8-11H2,1H3
InChIKeyLPUNCULPAWVIGL-UHFFFAOYSA-N
XLogP10.52
TPSA234.05 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.30
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (CID 159421316) is 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccco3)CC1)c(C#N)c(=O)n2Cc1ccc(F)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc21.
What is the InChIKey of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The InChIKey is LPUNCULPAWVIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3.C25H21N5O2.C22H18Cl2N4O2/c1-18-4-9-23-21(15-18)25(30-10-12-31(13-11-30)27(34)24-3-2-14-35-24)22(16-29)26(33)32(23)17-19-5-7-20(28)8-6-19;1-28-21-9-5-4-8-19(21)23(20(16-26)24(28)31)29-12-14-30(15-13-29)25(32)22-18-7-3-2-6-17(18)10-11-27-22;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/h2-9,14-15H,10-13,17H2,1H3;2-11H,12-15H2,1H3;2-7,12H,8-11H2,1H3.
What are the key properties of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile has a molecular weight of 1335.30 g/mol, XLogP of 10.52, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 159421316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).