5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid

C28H31N3O3 — CID 67380152

About 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid

5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid (PubChem CID 67380152) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid.

Molecular Properties

• Compound Name: 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid
• PubChem CID: 67380152
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid
• SMILES: CCC(CCCC(=O)O)Oc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)cc1
• InChI: InChI=1S/C28H31N3O3/c1-3-21(5-4-6-26(32)33)34-22-12-10-19(11-13-22)8-9-20-16-24-23-14-7-18(2)15-25(23)31-28(29)27(24)30-17-20/h7,10-17,21H,3-6,8-9H2,1-2H3,(H2,29,31)(H,32,33)
• InChIKey: LKCGNVUPTNESRK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]phenoxy]heptanoic acid?

The IUPAC name of 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid (CID 67380152) is 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid.

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

The canonical SMILES for 5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid is CCC(CCCC(=O)O)Oc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)cc1.

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

The InChIKey is LKCGNVUPTNESRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-21(5-4-6-26(32)33)34-22-12-10-19(11-13-22)8-9-20-16-24-23-14-7-18(2)15-25(23)31-28(29)27(24)30-17-20/h7,10-17,21H,3-6,8-9H2,1-2H3,(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]phenoxy]heptanoic acid?

5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid has a molecular weight of 457.57 g/mol, XLogP of 5.87, 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]phenoxy]heptanoic acid is sourced from PubChem (CID 67380152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).