4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

C59H60BrN15O13S2 — CID 159329216

IUPAC4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCC(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.CNc1nsnc1C(=O)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Br)o3)CC2)c2ccccc21
InChIInChI=1S/C22H24N4O4S.C19H17BrN4O5.C18H19N7O4S/c1-15(2)14-25-17-7-4-3-6-16(17)19(20(22(25)28)26(29)30)23-9-11-24(12-10-23)21(27)18-8-5-13-31-18;1-21-13-5-3-2-4-12(13)16(17(19(21)26)24(27)28)22-8-10-23(11-9-22)18(25)14-6-7-15(20)29-14;1-19-16-13(20-30-21-16)17(26)24-9-7-23(8-10-24)14-11-5-3-4-6-12(11)22(2)18(27)15(14)25(28)29/h3-8,13,15H,9-12,14H2,1-2H3;2-7H,8-11H2,1H3;3-6H,7-10H2,1-2H3,(H,19,21)
InChIKeyLETJEWFAGUKOFQ-UHFFFAOYSA-N
MW1331.26 g/mol
LogP7.66
Rot. Bonds12

About 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 159329216) has the molecular formula C59H60BrN15O13S2 and a molecular weight of 1331.26 g/mol. Its IUPAC name is 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID159329216
Molecular FormulaC59H60BrN15O13S2
Molecular Weight1331.26 g/mol
Exact Mass1329.31
IUPAC Name4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCC(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.CNc1nsnc1C(=O)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Br)o3)CC2)c2ccccc21
InChIInChI=1S/C22H24N4O4S.C19H17BrN4O5.C18H19N7O4S/c1-15(2)14-25-17-7-4-3-6-16(17)19(20(22(25)28)26(29)30)23-9-11-24(12-10-23)21(27)18-8-5-13-31-18;1-21-13-5-3-2-4-12(13)16(17(19(21)26)24(27)28)22-8-10-23(11-9-22)18(25)14-6-7-15(20)29-14;1-19-16-13(20-30-21-16)17(26)24-9-7-23(8-10-24)14-11-5-3-4-6-12(11)22(2)18(27)15(14)25(28)29/h3-8,13,15H,9-12,14H2,1-2H3;2-7H,8-11H2,1H3;3-6H,7-10H2,1-2H3,(H,19,21)
InChIKeyLETJEWFAGUKOFQ-UHFFFAOYSA-N
XLogP7.66
TPSA317.02 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.26
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one with MolForge

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Related Compounds

Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 157400387
4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]quinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 157676068

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (CID 159329216) is 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is CC(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.CNc1nsnc1C(=O)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Br)o3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is LETJEWFAGUKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S.C19H17BrN4O5.C18H19N7O4S/c1-15(2)14-25-17-7-4-3-6-16(17)19(20(22(25)28)26(29)30)23-9-11-24(12-10-23)21(27)18-8-5-13-31-18;1-21-13-5-3-2-4-12(13)16(17(19(21)26)24(27)28)22-8-10-23(11-9-22)18(25)14-6-7-15(20)29-14;1-19-16-13(20-30-21-16)17(26)24-9-7-23(8-10-24)14-11-5-3-4-6-12(11)22(2)18(27)15(14)25(28)29/h3-8,13,15H,9-12,14H2,1-2H3;2-7H,8-11H2,1H3;3-6H,7-10H2,1-2H3,(H,19,21).
What are the key properties of 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1331.26 g/mol, XLogP of 7.66, 12 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-3-nitroquinolin-2-one;1-(2-methylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 159329216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).