7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C17H20N2O2 — CID 171956058

IUPAC7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1cccc3ccncc13)C2
InChIInChI=1S/C17H20N2O2/c1-19-13-7-17(20,8-14(19)11-21-10-13)16-4-2-3-12-5-6-18-9-15(12)16/h2-6,9,13-14,20H,7-8,10-11H2,1H3
InChIKeyPMTUPXPRBGQKDG-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.92
Rot. Bonds1

About 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171956058) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171956058
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1cccc3ccncc13)C2
InChIInChI=1S/C17H20N2O2/c1-19-13-7-17(20,8-14(19)11-21-10-13)16-4-2-3-12-5-6-18-9-15(12)16/h2-6,9,13-14,20H,7-8,10-11H2,1H3
InChIKeyPMTUPXPRBGQKDG-UHFFFAOYSA-N
XLogP1.92
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171956058) is 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CN1C2COCC1CC(O)(c1cccc3ccncc13)C2.
What is the InChIKey of 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is PMTUPXPRBGQKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19-13-7-17(20,8-14(19)11-21-10-13)16-4-2-3-12-5-6-18-9-15(12)16/h2-6,9,13-14,20H,7-8,10-11H2,1H3.
What are the key properties of 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 284.36 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171956058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).