8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine

C32H33N2O+ — CID 159446164

About 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine

8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 159446164) has the molecular formula C32H33N2O+ and a molecular weight of 465.65 g/mol. Its IUPAC name is 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 159446164
• Molecular Formula: C32H33N2O+
• Molecular Weight: 465.65 g/mol
• Exact Mass: 465.28
• IUPAC Name: 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1ccc2c(n1)oc1c(-c3c(-c4ccc(C5CCCC5)cc4)ccc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C32H33N2O/c1-20(2)28-18-17-27-26-16-11-21(3)29(31(26)35-32(27)33-28)30-25(10-7-19-34(30)4)24-14-12-23(13-15-24)22-8-5-6-9-22/h7,10-20,22H,5-6,8-9H2,1-4H3/q+1/i1D3,20D
• InChIKey: QLKBLWZWFPBUSD-SURGUCNUSA-N
• XLogP: 8.23
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.65
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 159446164) is 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])(C)c1ccc2c(n1)oc1c(-c3c(-c4ccc(C5CCCC5)cc4)ccc[n+]3C)c(C)ccc12.

What is the InChIKey of 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is QLKBLWZWFPBUSD-SURGUCNUSA-N. The full InChI is InChI=1S/C32H33N2O/c1-20(2)28-18-17-27-26-16-11-21(3)29(31(26)35-32(27)33-28)30-25(10-7-19-34(30)4)24-14-12-23(13-15-24)22-8-5-6-9-22/h7,10-20,22H,5-6,8-9H2,1-4H3/q+1/i1D3,20D.

What are the key properties of 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine?

8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 465.65 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159446164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).