3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile

C23H26N2O — CID 139383318

IUPAC3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
SMILESCOC1(c2cccc(C#N)c2)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H26N2O/c1-26-23(20-10-5-9-19(13-20)14-24)21-11-6-12-22(23)17-25(16-21)15-18-7-3-2-4-8-18/h2-5,7-10,13,21-22H,6,11-12,15-17H2,1H3
InChIKeyJTUTXTWNYNDENG-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.33
Rot. Bonds4

About 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile

3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile (PubChem CID 139383318) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
PubChem CID139383318
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
SMILESCOC1(c2cccc(C#N)c2)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H26N2O/c1-26-23(20-10-5-9-19(13-20)14-24)21-11-6-12-22(23)17-25(16-21)15-18-7-3-2-4-8-18/h2-5,7-10,13,21-22H,6,11-12,15-17H2,1H3
InChIKeyJTUTXTWNYNDENG-UHFFFAOYSA-N
XLogP4.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane
CID 69428465
3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile
CID 157456551
3-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
(1R,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 3037099
(1S,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 90677991
4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-benzimidazole
CID 155782582
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide
CID 11441532
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane
CID 153419726
1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287182
4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride
CID 139368077

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The IUPAC name of 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile (CID 139383318) is 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile.
What is the SMILES notation for 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The canonical SMILES for 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile is COC1(c2cccc(C#N)c2)C2CCCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The InChIKey is JTUTXTWNYNDENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-26-23(20-10-5-9-19(13-20)14-24)21-11-6-12-22(23)17-25(16-21)15-18-7-3-2-4-8-18/h2-5,7-10,13,21-22H,6,11-12,15-17H2,1H3.
What are the key properties of 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile has a molecular weight of 346.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile is sourced from PubChem (CID 139383318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).