1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline

C20H20N6O — CID 126911559

IUPAC1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline
SMILESCOc1ccc2nnc(C3CCN(c4nccc5ccccc45)CC3)n2n1
InChIInChI=1S/C20H20N6O/c1-27-18-7-6-17-22-23-19(26(17)24-18)15-9-12-25(13-10-15)20-16-5-3-2-4-14(16)8-11-21-20/h2-8,11,15H,9-10,12-13H2,1H3
InChIKeyQGTDSCYNRZKMOV-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.07
Rot. Bonds3

About 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline

1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline (PubChem CID 126911559) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline
PubChem CID126911559
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline
SMILESCOc1ccc2nnc(C3CCN(c4nccc5ccccc45)CC3)n2n1
InChIInChI=1S/C20H20N6O/c1-27-18-7-6-17-22-23-19(26(17)24-18)15-9-12-25(13-10-15)20-16-5-3-2-4-14(16)8-11-21-20/h2-8,11,15H,9-10,12-13H2,1H3
InChIKeyQGTDSCYNRZKMOV-UHFFFAOYSA-N
XLogP3.07
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline?
The IUPAC name of 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline (CID 126911559) is 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline.
What is the SMILES notation for 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline?
The canonical SMILES for 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline is COc1ccc2nnc(C3CCN(c4nccc5ccccc45)CC3)n2n1.
What is the InChIKey of 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline?
The InChIKey is QGTDSCYNRZKMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-27-18-7-6-17-22-23-19(26(17)24-18)15-9-12-25(13-10-15)20-16-5-3-2-4-14(16)8-11-21-20/h2-8,11,15H,9-10,12-13H2,1H3.
What are the key properties of 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline?
1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline has a molecular weight of 360.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]isoquinoline is sourced from PubChem (CID 126911559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).