1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

C73H71ClN14O8S — CID 162048051

IUPAC1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(CCCN(C)C)c4ccc(Cl)cc34)CC2)cc1.Cc1cc(C(=O)N2CCN(c3c(C#N)c(=O)n(C)c4ccccc34)CC2)no1.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H30ClN5O3.C26H22N4O2S.C20H19N5O3/c1-30(2)11-4-12-33-24-10-7-20(28)17-22(24)25(23(18-29)27(33)35)31-13-15-32(16-14-31)26(34)19-5-8-21(36-3)9-6-19;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-13-11-16(22-28-13)20(27)25-9-7-24(8-10-25)18-14-5-3-4-6-17(14)23(2)19(26)15(18)12-21/h5-10,17H,4,11-16H2,1-3H3;1-11,16H,12-15,18H2;3-6,11H,7-10H2,1-2H3
InChIKeyYYEAXVNXEWYFMT-UHFFFAOYSA-N
MW1339.98 g/mol
LogP9.06
Rot. Bonds13

About 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (PubChem CID 162048051) has the molecular formula C73H71ClN14O8S and a molecular weight of 1339.98 g/mol. Its IUPAC name is 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
PubChem CID162048051
Molecular FormulaC73H71ClN14O8S
Molecular Weight1339.98 g/mol
Exact Mass1338.50
IUPAC Name1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(CCCN(C)C)c4ccc(Cl)cc34)CC2)cc1.Cc1cc(C(=O)N2CCN(c3c(C#N)c(=O)n(C)c4ccccc34)CC2)no1.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H30ClN5O3.C26H22N4O2S.C20H19N5O3/c1-30(2)11-4-12-33-24-10-7-20(28)17-22(24)25(23(18-29)27(33)35)31-13-15-32(16-14-31)26(34)19-5-8-21(36-3)9-6-19;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-13-11-16(22-28-13)20(27)25-9-7-24(8-10-25)18-14-5-3-4-6-17(14)23(2)19(26)15(18)12-21/h5-10,17H,4,11-16H2,1-3H3;1-11,16H,12-15,18H2;3-6,11H,7-10H2,1-2H3
InChIKeyYYEAXVNXEWYFMT-UHFFFAOYSA-N
XLogP9.06
TPSA246.52 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.98
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-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-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (CID 162048051) is 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(CCCN(C)C)c4ccc(Cl)cc34)CC2)cc1.Cc1cc(C(=O)N2CCN(c3c(C#N)c(=O)n(C)c4ccccc34)CC2)no1.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is YYEAXVNXEWYFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3.C26H22N4O2S.C20H19N5O3/c1-30(2)11-4-12-33-24-10-7-20(28)17-22(24)25(23(18-29)27(33)35)31-13-15-32(16-14-31)26(34)19-5-8-21(36-3)9-6-19;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-13-11-16(22-28-13)20(27)25-9-7-24(8-10-25)18-14-5-3-4-6-17(14)23(2)19(26)15(18)12-21/h5-10,17H,4,11-16H2,1-3H3;1-11,16H,12-15,18H2;3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 1339.98 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 162048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).