6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol

C21H22N4O2 — CID 154987955

IUPAC6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1ccc(OC2C[C@H]3CCC[C@@H](C2)N3)nn1
InChIInChI=1S/C21H22N4O2/c26-20-9-14-12-22-7-6-13(14)8-18(20)19-4-5-21(25-24-19)27-17-10-15-2-1-3-16(11-17)23-15/h4-9,12,15-17,23,26H,1-3,10-11H2/t15-,16+,17?
InChIKeyLUTAJCGXUJBVRN-SJPCQFCGSA-N
MW362.43 g/mol
LogP3.45
Rot. Bonds3

About 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol

6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 154987955) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID154987955
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1ccc(OC2C[C@H]3CCC[C@@H](C2)N3)nn1
InChIInChI=1S/C21H22N4O2/c26-20-9-14-12-22-7-6-13(14)8-18(20)19-4-5-21(25-24-19)27-17-10-15-2-1-3-16(11-17)23-15/h4-9,12,15-17,23,26H,1-3,10-11H2/t15-,16+,17?
InChIKeyLUTAJCGXUJBVRN-SJPCQFCGSA-N
XLogP3.45
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol (CID 154987955) is 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol is Oc1cc2cnccc2cc1-c1ccc(OC2C[C@H]3CCC[C@@H](C2)N3)nn1.
What is the InChIKey of 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is LUTAJCGXUJBVRN-SJPCQFCGSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20-9-14-12-22-7-6-13(14)8-18(20)19-4-5-21(25-24-19)27-17-10-15-2-1-3-16(11-17)23-15/h4-9,12,15-17,23,26H,1-3,10-11H2/t15-,16+,17?.
What are the key properties of 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol?
6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol has a molecular weight of 362.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 154987955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).