5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one

C16H21NO3 — CID 43985585

IUPAC5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one
SMILESCCCCOc1cccc2c(=O)n(CCOC)ccc12
InChIInChI=1S/C16H21NO3/c1-3-4-11-20-15-7-5-6-14-13(15)8-9-17(16(14)18)10-12-19-2/h5-9H,3-4,10-12H2,1-2H3
InChIKeyJLXKRENPRWQYRY-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.83
Rot. Bonds7

About 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one

5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one (PubChem CID 43985585) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one.

Molecular Properties

Compound Name5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one
PubChem CID43985585
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one
SMILESCCCCOc1cccc2c(=O)n(CCOC)ccc12
InChIInChI=1S/C16H21NO3/c1-3-4-11-20-15-7-5-6-14-13(15)8-9-17(16(14)18)10-12-19-2/h5-9H,3-4,10-12H2,1-2H3
InChIKeyJLXKRENPRWQYRY-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethyl)-5-(2-piperidin-1-ylethoxy)isoquinolin-1-one
CID 43985596
2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxy-N-propylacetamide
CID 7293336
5-(2-ethoxyethoxy)-2-(2-ethoxyethyl)isoquinolin-1-one
CID 43985622
5-prop-2-enoxy-2-propylisoquinolin-1-one
CID 43985528
N-(3-acetamidophenyl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293322
N-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293315
2-ethyl-5-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
CID 43985507
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222
5-butoxynaphthalen-1-amine
CID 67167958
N-(1,3-benzodioxol-5-yl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293316
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one
CID 7293402
1,4-dibutoxynaphthalene
CID 22016411

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one?
The IUPAC name of 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one (CID 43985585) is 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one.
What is the SMILES notation for 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one?
The canonical SMILES for 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one is CCCCOc1cccc2c(=O)n(CCOC)ccc12.
What is the InChIKey of 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one?
The InChIKey is JLXKRENPRWQYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-11-20-15-7-5-6-14-13(15)8-9-17(16(14)18)10-12-19-2/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one?
5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one is sourced from PubChem (CID 43985585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).