ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone

C93H93N13O13 — CID 160753002

About ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone

ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone (PubChem CID 160753002) has the molecular formula C93H93N13O13 and a molecular weight of 1600.84 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone.

Molecular Properties

• Compound Name: ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone
• PubChem CID: 160753002
• Molecular Formula: C93H93N13O13
• Molecular Weight: 1600.84 g/mol
• Exact Mass: 1599.70
• IUPAC Name: ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone
• SMILES: C.C.C.C.C.CC(=O)c1ccnc2ccccc12.CCOC(=O)C(=O)C=C(O)c1ccnc2ccccc12.CCOC(=O)c1cc(-c2ccnc3ccccc23)n(-c2cccc(C)n2)n1.CON(C)C(=O)c1ccnc2ccccc12.Cc1cccc(-n2nc(C(=O)O)cc2-c2ccnc3ccccc23)n1.O=C(O)c1ccnc2ccccc12
• InChI: InChI=1S/C21H18N4O2.C19H14N4O2.C15H13NO4.C12H12N2O2.C11H9NO.C10H7NO2.5CH4/c1-3-27-21(26)18-13-19(25(24-18)20-10-6-7-14(2)23-20)16-11-12-22-17-9-5-4-8-15(16)17;1-12-5-4-8-18(21-12)23-17(11-16(22-23)19(24)25)14-9-10-20-15-7-3-2-6-13(14)15;1-2-20-15(19)14(18)9-13(17)11-7-8-16-12-6-4-3-5-10(11)12;1-14(16-2)12(15)10-7-8-13-11-6-4-3-5-9(10)11;1-8(13)9-6-7-12-11-5-3-2-4-10(9)11;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;;;;;/h4-13H,3H2,1-2H3;2-11H,1H3,(H,24,25);3-9,17H,2H2,1H3;3-8H,1-2H3;2-7H,1H3;1-6H,(H,12,13);5*1H4
• InChIKey: NVUZFDZLDIILLW-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 349.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.84
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone?

The IUPAC name of ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone (CID 160753002) is ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone.

What is the SMILES notation for ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone?

The canonical SMILES for ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone is C.C.C.C.C.CC(=O)c1ccnc2ccccc12.CCOC(=O)C(=O)C=C(O)c1ccnc2ccccc12.CCOC(=O)c1cc(-c2ccnc3ccccc23)n(-c2cccc(C)n2)n1.CON(C)C(=O)c1ccnc2ccccc12.Cc1cccc(-n2nc(C(=O)O)cc2-c2ccnc3ccccc23)n1.O=C(O)c1ccnc2ccccc12.

What is the InChIKey of ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone?

The InChIKey is NVUZFDZLDIILLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.C19H14N4O2.C15H13NO4.C12H12N2O2.C11H9NO.C10H7NO2.5CH4/c1-3-27-21(26)18-13-19(25(24-18)20-10-6-7-14(2)23-20)16-11-12-22-17-9-5-4-8-15(16)17;1-12-5-4-8-18(21-12)23-17(11-16(22-23)19(24)25)14-9-10-20-15-7-3-2-6-13(14)15;1-2-20-15(19)14(18)9-13(17)11-7-8-16-12-6-4-3-5-10(11)12;1-14(16-2)12(15)10-7-8-13-11-6-4-3-5-9(10)11;1-8(13)9-6-7-12-11-5-3-2-4-10(9)11;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;;;;;/h4-13H,3H2,1-2H3;2-11H,1H3,(H,24,25);3-9,17H,2H2,1H3;3-8H,1-2H3;2-7H,1H3;1-6H,(H,12,13);5*1H4.

What are the key properties of ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone?

ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone has a molecular weight of 1600.84 g/mol, XLogP of 19.14, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone is sourced from PubChem (CID 160753002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).