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

C22H27N3O2 — CID 46967614

IUPAC3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCc1c(CN2CC3CCCC(C2)C3(O)c2nccn2C)oc2ccccc12
InChIInChI=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
InChIKeyUFGRRIRKMZYPEB-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.59
Rot. Bonds3

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 Name3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID46967614
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCc1c(CN2CC3CCCC(C2)C3(O)c2nccn2C)oc2ccccc12
InChIInChI=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
InChIKeyUFGRRIRKMZYPEB-UHFFFAOYSA-N
XLogP3.59
TPSA54.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).