3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C25H30N2O — CID 21350262

IUPAC3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCc1ccc(C#CC2(O)CN3CCC2CC3)c(Cc2ccccc2)n1
InChIInChI=1S/C25H30N2O/c1-2-3-9-23-11-10-21(24(26-23)18-20-7-5-4-6-8-20)12-15-25(28)19-27-16-13-22(25)14-17-27/h4-8,10-11,22,28H,2-3,9,13-14,16-19H2,1H3
InChIKeyVQHZDQUNKGBXEJ-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.82
Rot. Bonds5

About 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 21350262) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID21350262
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCc1ccc(C#CC2(O)CN3CCC2CC3)c(Cc2ccccc2)n1
InChIInChI=1S/C25H30N2O/c1-2-3-9-23-11-10-21(24(26-23)18-20-7-5-4-6-8-20)12-15-25(28)19-27-16-13-22(25)14-17-27/h4-8,10-11,22,28H,2-3,9,13-14,16-19H2,1H3
InChIKeyVQHZDQUNKGBXEJ-UHFFFAOYSA-N
XLogP3.82
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 59077769
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CID 59077784
CID 59077795
CID 59077795
CID 59077824
CID 59077824
CID 69922607
CID 69922607
CID 69924100
CID 69924100
CID 70003489
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CID 140307418
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CID 140307443

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 21350262) is 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is CCCCc1ccc(C#CC2(O)CN3CCC2CC3)c(Cc2ccccc2)n1.
What is the InChIKey of 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is VQHZDQUNKGBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-2-3-9-23-11-10-21(24(26-23)18-20-7-5-4-6-8-20)12-15-25(28)19-27-16-13-22(25)14-17-27/h4-8,10-11,22,28H,2-3,9,13-14,16-19H2,1H3.
What are the key properties of 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 374.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 21350262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).