2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide

C37H36N4O4 — CID 4639931

About 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide

2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide (PubChem CID 4639931) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide
• PubChem CID: 4639931
• Molecular Formula: C37H36N4O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide
• SMILES: Cc1ccc(-c2cc(C(=O)NCCCCCCCNC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c3ccccc3n2)o1
• InChI: InChI=1S/C37H36N4O4/c1-24-16-18-34(44-24)32-22-28(26-12-6-8-14-30(26)40-32)36(42)38-20-10-4-3-5-11-21-39-37(43)29-23-33(35-19-17-25(2)45-35)41-31-15-9-7-13-27(29)31/h6-9,12-19,22-23H,3-5,10-11,20-21H2,1-2H3,(H,38,42)(H,39,43)
• InChIKey: VEKPQZNBIJEQNF-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide?

The IUPAC name of 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide (CID 4639931) is 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide?

The canonical SMILES for 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCCCCCCCNC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c3ccccc3n2)o1.

What is the InChIKey of 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide?

The InChIKey is VEKPQZNBIJEQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-24-16-18-34(44-24)32-22-28(26-12-6-8-14-30(26)40-32)36(42)38-20-10-4-3-5-11-21-39-37(43)29-23-33(35-19-17-25(2)45-35)41-31-15-9-7-13-27(29)31/h6-9,12-19,22-23H,3-5,10-11,20-21H2,1-2H3,(H,38,42)(H,39,43).

What are the key properties of 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide?

2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methylfuran-2-yl)-N-[7-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]heptyl]quinoline-4-carboxamide is sourced from PubChem (CID 4639931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).