2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one

C14H19NO3 — CID 114163555

IUPAC2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCC(O)CCN1CCc2ccccc2C1=O
InChIInChI=1S/C14H19NO3/c1-18-10-12(16)7-9-15-8-6-11-4-2-3-5-13(11)14(15)17/h2-5,12,16H,6-10H2,1H3
InChIKeyXBALGTCSXFBNJS-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.08
Rot. Bonds5

About 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one

2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 114163555) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
PubChem CID114163555
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCC(O)CCN1CCc2ccccc2C1=O
InChIInChI=1S/C14H19NO3/c1-18-10-12(16)7-9-15-8-6-11-4-2-3-5-13(11)14(15)17/h2-5,12,16H,6-10H2,1H3
InChIKeyXBALGTCSXFBNJS-UHFFFAOYSA-N
XLogP1.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 104501223
2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
CID 83084684
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 114144842
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115773466
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one (CID 114163555) is 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one is COCC(O)CCN1CCc2ccccc2C1=O.
What is the InChIKey of 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is XBALGTCSXFBNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-10-12(16)7-9-15-8-6-11-4-2-3-5-13(11)14(15)17/h2-5,12,16H,6-10H2,1H3.
What are the key properties of 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one?
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 249.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 114163555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).