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

C20H20N6O — CID 57396775

IUPAC5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(N5CCCCC5)nn34)cccc12
InChIInChI=1S/C20H20N6O/c27-20-16-6-4-5-14(15(16)9-10-21-20)13-19-23-22-17-7-8-18(24-26(17)19)25-11-2-1-3-12-25/h4-10H,1-3,11-13H2,(H,21,27)
InChIKeyZLUHAKANEOYBRI-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.55
Rot. Bonds3

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

5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 57396775) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
PubChem CID57396775
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(N5CCCCC5)nn34)cccc12
InChIInChI=1S/C20H20N6O/c27-20-16-6-4-5-14(15(16)9-10-21-20)13-19-23-22-17-7-8-18(24-26(17)19)25-11-2-1-3-12-25/h4-10H,1-3,11-13H2,(H,21,27)
InChIKeyZLUHAKANEOYBRI-UHFFFAOYSA-N
XLogP2.55
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-A]pyridin-3-Yl}-4-Methylbenzamide
CID 11632560
3-(3-Tert-Butyl[1,2,4]triazolo[4,3-A]pyridin-7-Yl)-N-Cyclopropyl-4-Methylbenzamide
CID 25059320
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
N-[3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide
CID 4615292
N-cyclopropyl-4-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)benzamide
CID 25054177
3-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054452
N-cyclopropyl-3-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-4-methylbenzamide
CID 25059321
N-cyclopropyl-4-methyl-3-[3-(1-methylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25059322
3-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
CID 25059576
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 25059579
N-cyclopropyl-3-fluoro-4-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)benzamide
CID 25060358
N-cyclopropyl-4-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25061132

Frequently Asked Questions

What is the IUPAC name of 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (CID 57396775) is 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(N5CCCCC5)nn34)cccc12.
What is the InChIKey of 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is ZLUHAKANEOYBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c27-20-16-6-4-5-14(15(16)9-10-21-20)13-19-23-22-17-7-8-18(24-26(17)19)25-11-2-1-3-12-25/h4-10H,1-3,11-13H2,(H,21,27).
What are the key properties of 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 360.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).