1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone

C11H13NO2 — CID 59916130

IUPAC1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)[C@@H]1Cc2cccc(O)c2CN1
InChIInChI=1S/C11H13NO2/c1-7(13)10-5-8-3-2-4-11(14)9(8)6-12-10/h2-4,10,12,14H,5-6H2,1H3/t10-/m0/s1
InChIKeyLZZSMPMTHUIXAL-JTQLQIEISA-N
MW191.23 g/mol
LogP1.00
Rot. Bonds1

About 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone

1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone (PubChem CID 59916130) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
PubChem CID59916130
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)[C@@H]1Cc2cccc(O)c2CN1
InChIInChI=1S/C11H13NO2/c1-7(13)10-5-8-3-2-4-11(14)9(8)6-12-10/h2-4,10,12,14H,5-6H2,1H3/t10-/m0/s1
InChIKeyLZZSMPMTHUIXAL-JTQLQIEISA-N
XLogP1.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone (CID 59916130) is 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone is CC(=O)[C@@H]1Cc2cccc(O)c2CN1.
What is the InChIKey of 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
The InChIKey is LZZSMPMTHUIXAL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-7(13)10-5-8-3-2-4-11(14)9(8)6-12-10/h2-4,10,12,14H,5-6H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone has a molecular weight of 191.23 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone is sourced from PubChem (CID 59916130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).