7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H19N5O2 — CID 81097351

IUPAC7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCC4(O)CCCCC4C3)ncn12
InChIInChI=1S/C14H19N5O2/c20-13-17-16-12-7-11(15-9-19(12)13)18-6-5-14(21)4-2-1-3-10(14)8-18/h7,9-10,21H,1-6,8H2,(H,17,20)
InChIKeyZJWGOBWEWKMLGR-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.55
Rot. Bonds1

About 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 81097351) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID81097351
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCC4(O)CCCCC4C3)ncn12
InChIInChI=1S/C14H19N5O2/c20-13-17-16-12-7-11(15-9-19(12)13)18-6-5-14(21)4-2-1-3-10(14)8-18/h7,9-10,21H,1-6,8H2,(H,17,20)
InChIKeyZJWGOBWEWKMLGR-UHFFFAOYSA-N
XLogP0.55
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 81097351) is 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N3CCC4(O)CCCCC4C3)ncn12.
What is the InChIKey of 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZJWGOBWEWKMLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c20-13-17-16-12-7-11(15-9-19(12)13)18-6-5-14(21)4-2-1-3-10(14)8-18/h7,9-10,21H,1-6,8H2,(H,17,20).
What are the key properties of 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 289.34 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 81097351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).