1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol

C9H15NO — CID 54385647

IUPAC1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol
SMILESOC1CCC=C2CNCCC21
InChIInChI=1S/C9H15NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h2,8-11H,1,3-6H2
InChIKeyVDBAIGARJYMDFB-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.68
Rot. Bonds

About 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol

1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol (PubChem CID 54385647) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol
PubChem CID54385647
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol
SMILESOC1CCC=C2CNCCC21
InChIInChI=1S/C9H15NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h2,8-11H,1,3-6H2
InChIKeyVDBAIGARJYMDFB-UHFFFAOYSA-N
XLogP0.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol?
The IUPAC name of 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol (CID 54385647) is 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol.
What is the SMILES notation for 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol?
The canonical SMILES for 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol is OC1CCC=C2CNCCC21.
What is the InChIKey of 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol?
The InChIKey is VDBAIGARJYMDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h2,8-11H,1,3-6H2.
What are the key properties of 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol?
1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol has a molecular weight of 153.23 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7-octahydroisoquinolin-5-ol is sourced from PubChem (CID 54385647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).