6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile

C46H61N5O7 — CID 169001300

About 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile

6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile (PubChem CID 169001300) has the molecular formula C46H61N5O7 and a molecular weight of 796.02 g/mol. Its IUPAC name is 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
• PubChem CID: 169001300
• Molecular Formula: C46H61N5O7
• Molecular Weight: 796.02 g/mol
• Exact Mass: 795.46
• IUPAC Name: 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCN(CCCCCCOCCOCCOCCCCCC=O)CC1
• InChI: InChI=1S/C46H61N5O7/c1-53-44-34-42-43(48-37-38(36-47)46(42)49-39-16-18-41(19-17-39)58-40-14-7-6-8-15-40)35-45(44)57-29-13-21-51-24-22-50(23-25-51)20-9-2-4-11-27-54-30-32-56-33-31-55-28-12-5-3-10-26-52/h6-8,14-19,26,34-35,37H,2-5,9-13,20-25,27-33H2,1H3,(H,48,49)
• InChIKey: PAKDDECIFOASMW-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 127.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.02
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile (CID 169001300) is 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCN(CCCCCCOCCOCCOCCCCCC=O)CC1.

What is the InChIKey of 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?

The InChIKey is PAKDDECIFOASMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N5O7/c1-53-44-34-42-43(48-37-38(36-47)46(42)49-39-16-18-41(19-17-39)58-40-14-7-6-8-15-40)35-45(44)57-29-13-21-51-24-22-50(23-25-51)20-9-2-4-11-27-54-30-32-56-33-31-55-28-12-5-3-10-26-52/h6-8,14-19,26,34-35,37H,2-5,9-13,20-25,27-33H2,1H3,(H,48,49).

What are the key properties of 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?

6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile has a molecular weight of 796.02 g/mol, XLogP of 8.41, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 169001300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).