N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid

C34H32N4O12S2 — CID 155278181

About N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid

N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid (PubChem CID 155278181) has the molecular formula C34H32N4O12S2 and a molecular weight of 752.78 g/mol. Its IUPAC name is N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid.

Molecular Properties

• Compound Name: N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid
• PubChem CID: 155278181
• Molecular Formula: C34H32N4O12S2
• Molecular Weight: 752.78 g/mol
• Exact Mass: 752.15
• IUPAC Name: N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid
• SMILES: CC(S(=O)(=O)O)S(=O)(=O)O.COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC
• InChI: InChI=1S/C32H26N4O6.C2H6O6S2/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19;1-2(9(3,4)5)10(6,7)8/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38);2H,1H3,(H,3,4,5)(H,6,7,8)
• InChIKey: JPUCFSGLIINUME-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 230.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.78
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid?

The IUPAC name of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid (CID 155278181) is N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid.

What is the SMILES notation for N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid?

The canonical SMILES for N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid is CC(S(=O)(=O)O)S(=O)(=O)O.COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC.

What is the InChIKey of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid?

The InChIKey is JPUCFSGLIINUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O6.C2H6O6S2/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19;1-2(9(3,4)5)10(6,7)8/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38);2H,1H3,(H,3,4,5)(H,6,7,8).

What are the key properties of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid?

N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid has a molecular weight of 752.78 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide;ethane-1,1-disulfonic acid is sourced from PubChem (CID 155278181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).