1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone

C12H17NO3 — CID 67902672

IUPAC1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCOC1=C(O)C=C2CN(C(C)=O)CCC2C1
InChIInChI=1S/C12H17NO3/c1-8(14)13-4-3-9-6-12(16-2)11(15)5-10(9)7-13/h5,9,15H,3-4,6-7H2,1-2H3
InChIKeyZFTFMUMMTUOARN-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.60
Rot. Bonds1

About 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone

1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 67902672) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
PubChem CID67902672
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCOC1=C(O)C=C2CN(C(C)=O)CCC2C1
InChIInChI=1S/C12H17NO3/c1-8(14)13-4-3-9-6-12(16-2)11(15)5-10(9)7-13/h5,9,15H,3-4,6-7H2,1-2H3
InChIKeyZFTFMUMMTUOARN-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (CID 67902672) is 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is COC1=C(O)C=C2CN(C(C)=O)CCC2C1.
What is the InChIKey of 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ZFTFMUMMTUOARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(14)13-4-3-9-6-12(16-2)11(15)5-10(9)7-13/h5,9,15H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 223.27 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-6-methoxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 67902672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).