2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

C46H42N6O2 — CID 158787742

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (PubChem CID 158787742) has the molecular formula C46H42N6O2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
• PubChem CID: 158787742
• Molecular Formula: C46H42N6O2
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.34
• IUPAC Name: 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
• SMILES: Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc4c(c3)CCO4)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc4c(c3)CCO4)cc12
• InChI: InChI=1S/2C23H21N3O/c2*1-14-2-6-18-19-12-16(13-25-22(19)23(24)26-20(18)10-14)4-3-15-5-7-21-17(11-15)8-9-27-21/h2*2,5-7,10-13H,3-4,8-9H2,1H3,(H2,24,26)
• InChIKey: IRWYHCJVGGLCSB-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 122.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?

The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (CID 158787742) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.

What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?

The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc4c(c3)CCO4)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc4c(c3)CCO4)cc12.

What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?

The InChIKey is IRWYHCJVGGLCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3O/c2*1-14-2-6-18-19-12-16(13-25-22(19)23(24)26-20(18)10-14)4-3-15-5-7-21-17(11-15)8-9-27-21/h2*2,5-7,10-13H,3-4,8-9H2,1H3,(H2,24,26).

What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine has a molecular weight of 710.88 g/mol, XLogP of 8.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 158787742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).