5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one

C12H15NO4 — CID 82048530

IUPAC5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one
SMILESCOc1cc(OC)c(OC)c2c1CNCC2=O
InChIInChI=1S/C12H15NO4/c1-15-9-4-10(16-2)12(17-3)11-7(9)5-13-6-8(11)14/h4,13H,5-6H2,1-3H3
InChIKeyFXUDHVLJYRJIBX-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.00
Rot. Bonds3

About 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one

5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one (PubChem CID 82048530) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one.

Molecular Properties

Compound Name5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one
PubChem CID82048530
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one
SMILESCOc1cc(OC)c(OC)c2c1CNCC2=O
InChIInChI=1S/C12H15NO4/c1-15-9-4-10(16-2)12(17-3)11-7(9)5-13-6-8(11)14/h4,13H,5-6H2,1-3H3
InChIKeyFXUDHVLJYRJIBX-UHFFFAOYSA-N
XLogP1.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,7,8-trimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 82159265
4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
CID 58951041
6-fluoro-4-methoxy-2,3-dihydro-1H-isoindole
CID 130064518
(5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 82131742
7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 609958
3-ethyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62374074
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride
CID 76965643
2,7-dimethoxytricyclo[6.2.0.03,6]deca-1,3(6),7-triene-4,10-dione
CID 56589909
5-hydroxy-6,7-dimethoxy-3H-quinolin-4-one
CID 144617933
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one
CID 162673644
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
2,3,5,6-tetramethoxyaniline
CID 19093015

Frequently Asked Questions

What is the IUPAC name of 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one?
The IUPAC name of 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one (CID 82048530) is 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one.
What is the SMILES notation for 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one?
The canonical SMILES for 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one is COc1cc(OC)c(OC)c2c1CNCC2=O.
What is the InChIKey of 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one?
The InChIKey is FXUDHVLJYRJIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-9-4-10(16-2)12(17-3)11-7(9)5-13-6-8(11)14/h4,13H,5-6H2,1-3H3.
What are the key properties of 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one?
5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one has a molecular weight of 237.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trimethoxy-2,3-dihydro-1H-isoquinolin-4-one is sourced from PubChem (CID 82048530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).