2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide

C17H20N2O3 — CID 43985309

IUPAC2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide
SMILESC=CCn1ccc2c(OCC(=O)NCCC)cccc2c1=O
InChIInChI=1S/C17H20N2O3/c1-3-9-18-16(20)12-22-15-7-5-6-14-13(15)8-11-19(10-4-2)17(14)21/h4-8,11H,2-3,9-10,12H2,1H3,(H,18,20)
InChIKeyQUBUZTUDQZDING-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.09
Rot. Bonds7

About 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide

2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide (PubChem CID 43985309) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide.

Molecular Properties

Compound Name2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide
PubChem CID43985309
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide
SMILESC=CCn1ccc2c(OCC(=O)NCCC)cccc2c1=O
InChIInChI=1S/C17H20N2O3/c1-3-9-18-16(20)12-22-15-7-5-6-14-13(15)8-11-19(10-4-2)17(14)21/h4-8,11H,2-3,9-10,12H2,1H3,(H,18,20)
InChIKeyQUBUZTUDQZDING-UHFFFAOYSA-N
XLogP2.09
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxy-N-propylacetamide
CID 7293336
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
CID 18575801
N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293257
N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293248
N-cyclopentyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293273
N-cyclohexyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 43985294
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide
CID 43985301
N-(2,4-dimethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293259
5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one
CID 43985578
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
N-[(2-chlorophenyl)methyl]-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293243

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide?
The IUPAC name of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide (CID 43985309) is 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide.
What is the SMILES notation for 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide?
The canonical SMILES for 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide is C=CCn1ccc2c(OCC(=O)NCCC)cccc2c1=O.
What is the InChIKey of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide?
The InChIKey is QUBUZTUDQZDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-9-18-16(20)12-22-15-7-5-6-14-13(15)8-11-19(10-4-2)17(14)21/h4-8,11H,2-3,9-10,12H2,1H3,(H,18,20).
What are the key properties of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide?
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide has a molecular weight of 300.36 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide is sourced from PubChem (CID 43985309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).