1-isoquinolin-5-yl-2-methoxybutan-1-one

C14H15NO2 — CID 116707361

IUPAC1-isoquinolin-5-yl-2-methoxybutan-1-one
SMILESCCC(OC)C(=O)c1cccc2cnccc12
InChIInChI=1S/C14H15NO2/c1-3-13(17-2)14(16)12-6-4-5-10-9-15-8-7-11(10)12/h4-9,13H,3H2,1-2H3
InChIKeyXRYPCLFOKYFVJX-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.84
Rot. Bonds4

About 1-isoquinolin-5-yl-2-methoxybutan-1-one

1-isoquinolin-5-yl-2-methoxybutan-1-one (PubChem CID 116707361) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-2-methoxybutan-1-one.

Molecular Properties

Compound Name1-isoquinolin-5-yl-2-methoxybutan-1-one
PubChem CID116707361
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-isoquinolin-5-yl-2-methoxybutan-1-one
SMILESCCC(OC)C(=O)c1cccc2cnccc12
InChIInChI=1S/C14H15NO2/c1-3-13(17-2)14(16)12-6-4-5-10-9-15-8-7-11(10)12/h4-9,13H,3H2,1-2H3
InChIKeyXRYPCLFOKYFVJX-UHFFFAOYSA-N
XLogP2.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

N,N-diethylisoquinoline-5-carboxamide
CID 86202974
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
CID 114970914
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
CID 116552118
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610
3-(ethylamino)-1-isoquinolin-5-ylbutan-1-one
CID 116566876
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-2-methoxybutan-1-one?
The IUPAC name of 1-isoquinolin-5-yl-2-methoxybutan-1-one (CID 116707361) is 1-isoquinolin-5-yl-2-methoxybutan-1-one.
What is the SMILES notation for 1-isoquinolin-5-yl-2-methoxybutan-1-one?
The canonical SMILES for 1-isoquinolin-5-yl-2-methoxybutan-1-one is CCC(OC)C(=O)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-2-methoxybutan-1-one?
The InChIKey is XRYPCLFOKYFVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-13(17-2)14(16)12-6-4-5-10-9-15-8-7-11(10)12/h4-9,13H,3H2,1-2H3.
What are the key properties of 1-isoquinolin-5-yl-2-methoxybutan-1-one?
1-isoquinolin-5-yl-2-methoxybutan-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-2-methoxybutan-1-one is sourced from PubChem (CID 116707361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).