8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C28H30N2O — CID 171436078

About 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 171436078) has the molecular formula C28H30N2O and a molecular weight of 417.60 g/mol. Its IUPAC name is 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 171436078
• Molecular Formula: C28H30N2O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.28
• IUPAC Name: 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C4CC5CCC4CC5)ccn3)ccc(C([2H])([2H])[2H])c12
• InChI: InChI=1S/C28H30N2O/c1-16-4-10-22(27-26(16)23-11-5-17(2)30-28(23)31-27)25-15-21(12-13-29-25)18(3)24-14-19-6-8-20(24)9-7-19/h4-5,10-13,15,18-20,24H,6-9,14H2,1-3H3/i1D3,2D3,18D
• InChIKey: KSRMRCPCFGJCQK-KOYUMYJKSA-N
• XLogP: 7.59
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 171436078) is 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C4CC5CCC4CC5)ccn3)ccc(C([2H])([2H])[2H])c12.

What is the InChIKey of 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is KSRMRCPCFGJCQK-KOYUMYJKSA-N. The full InChI is InChI=1S/C28H30N2O/c1-16-4-10-22(27-26(16)23-11-5-17(2)30-28(23)31-27)25-15-21(12-13-29-25)18(3)24-14-19-6-8-20(24)9-7-19/h4-5,10-13,15,18-20,24H,6-9,14H2,1-3H3/i1D3,2D3,18D.

What are the key properties of 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 417.60 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 171436078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).