5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid

C28H34N3O3P — CID 121440387

About 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid

5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid (PubChem CID 121440387) has the molecular formula C28H34N3O3P and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid.

Molecular Properties

• Compound Name: 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid
• PubChem CID: 121440387
• Molecular Formula: C28H34N3O3P
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.23
• IUPAC Name: 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid
• SMILES: Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCCCP(C)(=O)O)cc3C)cc12
• InChI: InChI=1S/C28H34N3O3P/c1-19-7-12-24-25-17-21(18-30-27(25)28(29)31-26(24)15-19)8-9-22-10-11-23(16-20(22)2)34-13-5-4-6-14-35(3,32)33/h7,10-12,15-18H,4-6,8-9,13-14H2,1-3H3,(H2,29,31)(H,32,33)
• InChIKey: HAUWNFCQOYXGDD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid?

The IUPAC name of 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid (CID 121440387) is 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid.

What is the SMILES notation for 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid?

The canonical SMILES for 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCCCP(C)(=O)O)cc3C)cc12.

What is the InChIKey of 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid?

The InChIKey is HAUWNFCQOYXGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3O3P/c1-19-7-12-24-25-17-21(18-30-27(25)28(29)31-26(24)15-19)8-9-22-10-11-23(16-20(22)2)34-13-5-4-6-14-35(3,32)33/h7,10-12,15-18H,4-6,8-9,13-14H2,1-3H3,(H2,29,31)(H,32,33).

What are the key properties of 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid?

5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid has a molecular weight of 491.57 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid is sourced from PubChem (CID 121440387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).