3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid

C26H25N3O4 — CID 90855829

About 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid

3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid (PubChem CID 90855829) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
• PubChem CID: 90855829
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
• SMILES: O=C(O)CC(c1cccnc1)c1coc2cc(OCCc3ccc4c(n3)CCCN4)ccc12
• InChI: InChI=1S/C26H25N3O4/c30-26(31)14-21(17-3-1-10-27-15-17)22-16-33-25-13-19(6-7-20(22)25)32-12-9-18-5-8-23-24(29-18)4-2-11-28-23/h1,3,5-8,10,13,15-16,21,28H,2,4,9,11-12,14H2,(H,30,31)
• InChIKey: ZMYSUMLMVDVZST-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?

The IUPAC name of 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid (CID 90855829) is 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid.

What is the SMILES notation for 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?

The canonical SMILES for 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid is O=C(O)CC(c1cccnc1)c1coc2cc(OCCc3ccc4c(n3)CCCN4)ccc12.

What is the InChIKey of 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?

The InChIKey is ZMYSUMLMVDVZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-26(31)14-21(17-3-1-10-27-15-17)22-16-33-25-13-19(6-7-20(22)25)32-12-9-18-5-8-23-24(29-18)4-2-11-28-23/h1,3,5-8,10,13,15-16,21,28H,2,4,9,11-12,14H2,(H,30,31).

What are the key properties of 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?

3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 90855829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).