4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide

C48H62N4O8 — CID 58481155

About 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide

4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide (PubChem CID 58481155) has the molecular formula C48H62N4O8 and a molecular weight of 823.04 g/mol. Its IUPAC name is 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide
• PubChem CID: 58481155
• Molecular Formula: C48H62N4O8
• Molecular Weight: 823.04 g/mol
• Exact Mass: 822.46
• IUPAC Name: 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide
• SMILES: CCOCCOCCC(=O)CCCCOCCOCCOCCCNC(=O)c1ccc(COc2ccc(CCc3cnc4c(N)nc5cc(C)ccc5c4c3)c(C)c2)cc1
• InChI: InChI=1S/C48H62N4O8/c1-4-55-24-25-58-23-19-41(53)8-5-6-21-56-26-28-59-29-27-57-22-7-20-50-48(54)40-14-10-37(11-15-40)34-60-42-17-16-39(36(3)31-42)13-12-38-32-44-43-18-9-35(2)30-45(43)52-47(49)46(44)51-33-38/h9-11,14-18,30-33H,4-8,12-13,19-29,34H2,1-3H3,(H2,49,52)(H,50,54)
• InChIKey: NEXKDEGHZKBNGG-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 153.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.04
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide?

The IUPAC name of 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide (CID 58481155) is 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide.

What is the SMILES notation for 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide?

The canonical SMILES for 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide is CCOCCOCCC(=O)CCCCOCCOCCOCCCNC(=O)c1ccc(COc2ccc(CCc3cnc4c(N)nc5cc(C)ccc5c4c3)c(C)c2)cc1.

What is the InChIKey of 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide?

The InChIKey is NEXKDEGHZKBNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N4O8/c1-4-55-24-25-58-23-19-41(53)8-5-6-21-56-26-28-59-29-27-57-22-7-20-50-48(54)40-14-10-37(11-15-40)34-60-42-17-16-39(36(3)31-42)13-12-38-32-44-43-18-9-35(2)30-45(43)52-47(49)46(44)51-33-38/h9-11,14-18,30-33H,4-8,12-13,19-29,34H2,1-3H3,(H2,49,52)(H,50,54).

What are the key properties of 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide?

4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide has a molecular weight of 823.04 g/mol, XLogP of 7.70, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide is sourced from PubChem (CID 58481155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).