3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C17H19NO2S — CID 171956128

IUPAC3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3cnccc3c1)C2
InChIInChI=1S/C17H19NO2S/c19-17(9-15-2-1-3-16(10-17)21(15)20)14-5-4-13-11-18-7-6-12(13)8-14/h4-8,11,15-16,19H,1-3,9-10H2
InChIKeyKITIETYPBPDQCR-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.89
Rot. Bonds1

About 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171956128) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171956128
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3cnccc3c1)C2
InChIInChI=1S/C17H19NO2S/c19-17(9-15-2-1-3-16(10-17)21(15)20)14-5-4-13-11-18-7-6-12(13)8-14/h4-8,11,15-16,19H,1-3,9-10H2
InChIKeyKITIETYPBPDQCR-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171956128) is 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1ccc3cnccc3c1)C2.
What is the InChIKey of 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is KITIETYPBPDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(9-15-2-1-3-16(10-17)21(15)20)14-5-4-13-11-18-7-6-12(13)8-14/h4-8,11,15-16,19H,1-3,9-10H2.
What are the key properties of 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 301.41 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171956128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).