isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

C21H20N6O — CID 118471089

IUPACisoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)c3ccc4cnccc4c3)C2)n2ncnc2n1
InChIInChI=1S/C21H20N6O/c1-14-9-19(27-21(25-14)23-13-24-27)18-3-2-8-26(12-18)20(28)16-4-5-17-11-22-7-6-15(17)10-16/h4-7,9-11,13,18H,2-3,8,12H2,1H3
InChIKeySLFYBLMUWOFNEJ-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.00
Rot. Bonds2

About isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118471089) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118471089
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Nameisoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)c3ccc4cnccc4c3)C2)n2ncnc2n1
InChIInChI=1S/C21H20N6O/c1-14-9-19(27-21(25-14)23-13-24-27)18-3-2-8-26(12-18)20(28)16-4-5-17-11-22-7-6-15(17)10-16/h4-7,9-11,13,18H,2-3,8,12H2,1H3
InChIKeySLFYBLMUWOFNEJ-UHFFFAOYSA-N
XLogP3.00
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118471089) is isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CCCN(C(=O)c3ccc4cnccc4c3)C2)n2ncnc2n1.
What is the InChIKey of isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is SLFYBLMUWOFNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14-9-19(27-21(25-14)23-13-24-27)18-3-2-8-26(12-18)20(28)16-4-5-17-11-22-7-6-15(17)10-16/h4-7,9-11,13,18H,2-3,8,12H2,1H3.
What are the key properties of isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 372.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118471089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).