Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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

C₆₅H₇₉N₁₅O₁₄S — CID 158065241

About Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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

Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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 (PubChem CID 158065241) has the molecular formula C₆₅H₇₉N₁₅O₁₄S and a molecular weight of 1326.50 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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.

Molecular Properties

• Compound Name: Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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
• PubChem CID: 158065241
• Molecular Formula: C₆₅H₇₉N₁₅O₁₄S
• Molecular Weight: 1326.50 g/mol
• Exact Mass: 1325.57
• IUPAC Name: ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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
• SMILES: C.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(C)C)c1=O.CNc1nsnc1C(=O)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1.Cc1cc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccccc34)CC2)no1
• InChI: InChI=1S/C25H29N3O5.C19H19N5O5.C18H19N7O4S.3CH4/c1-4-32-25(31)21-22(18-8-5-6-9-19(18)28(24(21)30)16-17(2)3)26-11-13-27(14-12-26)23(29)20-10-7-15-33-20;1-12-11-14(20-29-12)18(25)23-9-7-22(8-10-23)16-13-5-3-4-6-15(13)21(2)19(26)17(16)24(27)28;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;;;/h5-10,15,17H,4,11-14,16H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-6H,7-10H2,1-2H3,(H,19,21);3*1H4
• InChIKey: FLDJBXUOQRYUKN-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 326.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.50
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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?

The IUPAC name of Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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 (CID 158065241) is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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.

What is the SMILES notation for Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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?

The canonical SMILES for Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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 is C.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(C)C)c1=O.CNc1nsnc1C(=O)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1.Cc1cc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccccc34)CC2)no1.

What is the InChIKey of Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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?

The InChIKey is FLDJBXUOQRYUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5.C19H19N5O5.C18H19N7O4S.3CH4/c1-4-32-25(31)21-22(18-8-5-6-9-19(18)28(24(21)30)16-17(2)3)26-11-13-27(14-12-26)23(29)20-10-7-15-33-20;1-12-11-14(20-29-12)18(25)23-9-7-22(8-10-23)16-13-5-3-4-6-15(13)21(2)19(26)17(16)24(27)28;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;;;/h5-10,15,17H,4,11-14,16H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-6H,7-10H2,1-2H3,(H,19,21);3*1H4.

What are the key properties of Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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?

Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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 has a molecular weight of 1326.50 g/mol, XLogP of 8.31, 13 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;methane;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 is sourced from PubChem (CID 158065241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158065241 — identifiers, structure, computed properties (public domain)

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