3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

C22H27N3O2 — CID 46967614

About 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 46967614) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

• Compound Name: 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
• PubChem CID: 46967614
• Molecular Formula: C22H27N3O2
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.21
• IUPAC Name: 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
• SMILES: Cc1c(CN2CC3CCCC(C2)C3(O)c2nccn2C)oc2ccccc12
• InChI: InChI=1S/C22H27N3O2/c1-15-18-8-3-4-9-19(18)27-20(15)14-25-12-16-6-5-7-17(13-25)22(16,26)21-23-10-11-24(21)2/h3-4,8-11,16-17,26H,5-7,12-14H2,1-2H3
• InChIKey: UFGRRIRKMZYPEB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 54.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?

The IUPAC name of 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 46967614) is 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.

What is the SMILES notation for 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?

The canonical SMILES for 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is Cc1c(CN2CC3CCCC(C2)C3(O)c2nccn2C)oc2ccccc12.

What is the InChIKey of 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?

The InChIKey is UFGRRIRKMZYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-18-8-3-4-9-19(18)27-20(15)14-25-12-16-6-5-7-17(13-25)22(16,26)21-23-10-11-24(21)2/h3-4,8-11,16-17,26H,5-7,12-14H2,1-2H3.

What are the key properties of 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?

3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 365.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 46967614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).