1-isoquinolin-4-yl-2-propoxyethanone

C14H15NO2 — CID 63940540

IUPAC1-isoquinolin-4-yl-2-propoxyethanone
SMILESCCCOCC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H15NO2/c1-2-7-17-10-14(16)13-9-15-8-11-5-3-4-6-12(11)13/h3-6,8-9H,2,7,10H2,1H3
InChIKeyCHWXHTBWFDUOMK-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.84
Rot. Bonds5

About 1-isoquinolin-4-yl-2-propoxyethanone

1-isoquinolin-4-yl-2-propoxyethanone (PubChem CID 63940540) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-2-propoxyethanone.

Molecular Properties

Compound Name1-isoquinolin-4-yl-2-propoxyethanone
PubChem CID63940540
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-isoquinolin-4-yl-2-propoxyethanone
SMILESCCCOCC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H15NO2/c1-2-7-17-10-14(16)13-9-15-8-11-5-3-4-6-12(11)13/h3-6,8-9H,2,7,10H2,1H3
InChIKeyCHWXHTBWFDUOMK-UHFFFAOYSA-N
XLogP2.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isoquinolin-4-yl-2-(2-methoxyphenyl)ethanone
CID 63939387
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
CID 63940934
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
1-isoquinolin-4-yl-2-propoxyethanol
CID 63938415
(1-ethoxycyclopentyl)-isoquinolin-4-ylmethanone
CID 116747833
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
CID 104504563
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 116558162
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
2-(3,4-dichlorophenyl)-1-isoquinolin-4-ylethanone
CID 63940735
3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
CID 116600011
2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone
CID 114971959

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-2-propoxyethanone?
The IUPAC name of 1-isoquinolin-4-yl-2-propoxyethanone (CID 63940540) is 1-isoquinolin-4-yl-2-propoxyethanone.
What is the SMILES notation for 1-isoquinolin-4-yl-2-propoxyethanone?
The canonical SMILES for 1-isoquinolin-4-yl-2-propoxyethanone is CCCOCC(=O)c1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-yl-2-propoxyethanone?
The InChIKey is CHWXHTBWFDUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-7-17-10-14(16)13-9-15-8-11-5-3-4-6-12(11)13/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 1-isoquinolin-4-yl-2-propoxyethanone?
1-isoquinolin-4-yl-2-propoxyethanone has a molecular weight of 229.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-2-propoxyethanone is sourced from PubChem (CID 63940540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).