3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

C22H31N3O3 — CID 46956057

IUPAC3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOCCOc1ccc(CN2CC3CCCC(C2)C3(O)c2nccn2C)cc1
InChIInChI=1S/C22H31N3O3/c1-24-11-10-23-21(24)22(26)18-4-3-5-19(22)16-25(15-18)14-17-6-8-20(9-7-17)28-13-12-27-2/h6-11,18-19,26H,3-5,12-16H2,1-2H3
InChIKeyFYMHMAHDLQNNEE-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.57
Rot. Bonds7

About 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 46956057) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID46956057
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOCCOc1ccc(CN2CC3CCCC(C2)C3(O)c2nccn2C)cc1
InChIInChI=1S/C22H31N3O3/c1-24-11-10-23-21(24)22(26)18-4-3-5-19(22)16-25(15-18)14-17-6-8-20(9-7-17)28-13-12-27-2/h6-11,18-19,26H,3-5,12-16H2,1-2H3
InChIKeyFYMHMAHDLQNNEE-UHFFFAOYSA-N
XLogP2.57
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 46956057) is 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is COCCOc1ccc(CN2CC3CCCC(C2)C3(O)c2nccn2C)cc1.
What is the InChIKey of 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is FYMHMAHDLQNNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-24-11-10-23-21(24)22(26)18-4-3-5-19(22)16-25(15-18)14-17-6-8-20(9-7-17)28-13-12-27-2/h6-11,18-19,26H,3-5,12-16H2,1-2H3.
What are the key properties of 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 385.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 46956057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).