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

C25H25N3O2 — CID 67212858

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

4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid (PubChem CID 67212858) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid
• PubChem CID: 67212858
• Molecular Formula: C25H25N3O2
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.19
• IUPAC Name: 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid
• SMILES: CCc1c(C(=O)O)ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c1C
• InChI: InChI=1S/C25H25N3O2/c1-4-18-15(3)17(8-10-20(18)25(29)30)7-6-16-12-21-19-9-5-14(2)11-22(19)28-24(26)23(21)27-13-16/h5,8-13H,4,6-7H2,1-3H3,(H2,26,28)(H,29,30)
• InChIKey: JAPPHSXOLCSMDN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 89.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid (CID 67212858) is 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid.

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

The canonical SMILES for 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid is CCc1c(C(=O)O)ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c1C.

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

The InChIKey is JAPPHSXOLCSMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-4-18-15(3)17(8-10-20(18)25(29)30)7-6-16-12-21-19-9-5-14(2)11-22(19)28-24(26)23(21)27-13-16/h5,8-13H,4,6-7H2,1-3H3,(H2,26,28)(H,29,30).

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

4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid has a molecular weight of 399.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid is sourced from PubChem (CID 67212858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).