1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone

C12H15NO3 — CID 60968764

IUPAC1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C12H15NO3/c1-16-8-12(15)13-5-4-9-2-3-11(14)6-10(9)7-13/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyVRXRJVFBBNHBKC-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.92
Rot. Bonds2

About 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone

1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone (PubChem CID 60968764) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
PubChem CID60968764
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C12H15NO3/c1-16-8-12(15)13-5-4-9-2-3-11(14)6-10(9)7-13/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyVRXRJVFBBNHBKC-UHFFFAOYSA-N
XLogP0.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one
CID 114145002
2-amino-2-ethyl-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 79814902
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one
CID 61329873
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-4-ylbutan-1-one
CID 119733383
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 61327924
1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
CID 130612875
3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 120609319
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-4-ylpropan-1-one
CID 62211445

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone?
The IUPAC name of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone (CID 60968764) is 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone?
The canonical SMILES for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone is COCC(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone?
The InChIKey is VRXRJVFBBNHBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-8-12(15)13-5-4-9-2-3-11(14)6-10(9)7-13/h2-3,6,14H,4-5,7-8H2,1H3.
What are the key properties of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone?
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone has a molecular weight of 221.26 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone is sourced from PubChem (CID 60968764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).