3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C26H26N2O — CID 21350273

IUPAC3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCc1ccc2cc(C#CC3(O)CN4CCC3CC4)c(Cc3ccccc3)nc2c1
InChIInChI=1S/C26H26N2O/c1-19-7-8-21-17-22(9-12-26(29)18-28-13-10-23(26)11-14-28)25(27-24(21)15-19)16-20-5-3-2-4-6-20/h2-8,15,17,23,29H,10-11,13-14,16,18H2,1H3
InChIKeyLHKBANFOQFPPIH-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.94
Rot. Bonds2

About 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 21350273) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID21350273
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCc1ccc2cc(C#CC3(O)CN4CCC3CC4)c(Cc3ccccc3)nc2c1
InChIInChI=1S/C26H26N2O/c1-19-7-8-21-17-22(9-12-26(29)18-28-13-10-23(26)11-14-28)25(27-24(21)15-19)16-20-5-3-2-4-6-20/h2-8,15,17,23,29H,10-11,13-14,16,18H2,1H3
InChIKeyLHKBANFOQFPPIH-UHFFFAOYSA-N
XLogP3.94
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 21350273) is 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is Cc1ccc2cc(C#CC3(O)CN4CCC3CC4)c(Cc3ccccc3)nc2c1.
What is the InChIKey of 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is LHKBANFOQFPPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-19-7-8-21-17-22(9-12-26(29)18-28-13-10-23(26)11-14-28)25(27-24(21)15-19)16-20-5-3-2-4-6-20/h2-8,15,17,23,29H,10-11,13-14,16,18H2,1H3.
What are the key properties of 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 382.51 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 21350273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).