2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C26H33N3O4 — CID 135312576

About 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 135312576) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 135312576
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cccc2c1CCO2)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C26H33N3O4/c30-26(31)24(22-7-3-8-23-21(22)12-16-33-23)29-14-11-20(17-29)32-15-2-1-6-19-10-9-18-5-4-13-27-25(18)28-19/h3,7-10,20,24H,1-2,4-6,11-17H2,(H,27,28)(H,30,31)
• InChIKey: JBBOSEBHOXYNRG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 135312576) is 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cccc2c1CCO2)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is JBBOSEBHOXYNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c30-26(31)24(22-7-3-8-23-21(22)12-16-33-23)29-14-11-20(17-29)32-15-2-1-6-19-10-9-18-5-4-13-27-25(18)28-19/h3,7-10,20,24H,1-2,4-6,11-17H2,(H,27,28)(H,30,31).

What are the key properties of 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 451.57 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 135312576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).