3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol

C17H20N2O — CID 171956096

IUPAC3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2cncc3ccccc23)CC2CCCC(C1)N2
InChIInChI=1S/C17H20N2O/c20-17(8-13-5-3-6-14(9-17)19-13)16-11-18-10-12-4-1-2-7-15(12)16/h1-2,4,7,10-11,13-14,19-20H,3,5-6,8-9H2
InChIKeyZHLQEUIOJVJMRC-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.73
Rot. Bonds1

About 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol

3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171956096) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171956096
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2cncc3ccccc23)CC2CCCC(C1)N2
InChIInChI=1S/C17H20N2O/c20-17(8-13-5-3-6-14(9-17)19-13)16-11-18-10-12-4-1-2-7-15(12)16/h1-2,4,7,10-11,13-14,19-20H,3,5-6,8-9H2
InChIKeyZHLQEUIOJVJMRC-UHFFFAOYSA-N
XLogP2.73
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol (CID 171956096) is 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol is OC1(c2cncc3ccccc23)CC2CCCC(C1)N2.
What is the InChIKey of 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ZHLQEUIOJVJMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c20-17(8-13-5-3-6-14(9-17)19-13)16-11-18-10-12-4-1-2-7-15(12)16/h1-2,4,7,10-11,13-14,19-20H,3,5-6,8-9H2.
What are the key properties of 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol?
3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 268.36 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171956096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).