5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

C23H22N8O — CID 57393290

IUPAC5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(C6CCNCC6)c5)nn34)cccc12
InChIInChI=1S/C23H22N8O/c32-23-19-3-1-2-15(18(19)8-11-25-23)12-22-28-27-21-5-4-20(29-31(21)22)16-13-26-30(14-16)17-6-9-24-10-7-17/h1-5,8,11,13-14,17,24H,6-7,9-10,12H2,(H,25,32)
InChIKeyKDAUSEFTWDPYOA-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.34
Rot. Bonds4

About 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 57393290) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID57393290
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(C6CCNCC6)c5)nn34)cccc12
InChIInChI=1S/C23H22N8O/c32-23-19-3-1-2-15(18(19)8-11-25-23)12-22-28-27-21-5-4-20(29-31(21)22)16-13-26-30(14-16)17-6-9-24-10-7-17/h1-5,8,11,13-14,17,24H,6-7,9-10,12H2,(H,25,32)
InChIKeyKDAUSEFTWDPYOA-UHFFFAOYSA-N
XLogP2.34
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (CID 57393290) is 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(C6CCNCC6)c5)nn34)cccc12.
What is the InChIKey of 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is KDAUSEFTWDPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c32-23-19-3-1-2-15(18(19)8-11-25-23)12-22-28-27-21-5-4-20(29-31(21)22)16-13-26-30(14-16)17-6-9-24-10-7-17/h1-5,8,11,13-14,17,24H,6-7,9-10,12H2,(H,25,32).
What are the key properties of 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 426.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57393290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).