2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C11H18N4O2 — CID 103437180

IUPAC2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1nnc(N2CCC3(O)CCCCC3C2)o1
InChIInChI=1S/C11H18N4O2/c12-9-13-14-10(17-9)15-6-5-11(16)4-2-1-3-8(11)7-15/h8,16H,1-7H2,(H2,12,13)
InChIKeyQRKYBSJIPRXXHW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.78
Rot. Bonds1

About 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 103437180) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID103437180
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1nnc(N2CCC3(O)CCCCC3C2)o1
InChIInChI=1S/C11H18N4O2/c12-9-13-14-10(17-9)15-6-5-11(16)4-2-1-3-8(11)7-15/h8,16H,1-7H2,(H2,12,13)
InChIKeyQRKYBSJIPRXXHW-UHFFFAOYSA-N
XLogP0.78
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 103437180) is 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1nnc(N2CCC3(O)CCCCC3C2)o1.
What is the InChIKey of 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QRKYBSJIPRXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c12-9-13-14-10(17-9)15-6-5-11(16)4-2-1-3-8(11)7-15/h8,16H,1-7H2,(H2,12,13).
What are the key properties of 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 238.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-oxadiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 103437180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).