6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one

C13H15NO4 — CID 14067799

IUPAC6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cc2cc(=O)[nH]c(C)c2c(OC)c1OC
InChIInChI=1S/C13H15NO4/c1-7-11-8(6-10(15)14-7)5-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
InChIKeyPLYOONSJWNZCMS-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.86
Rot. Bonds3

About 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one

6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 14067799) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID14067799
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cc2cc(=O)[nH]c(C)c2c(OC)c1OC
InChIInChI=1S/C13H15NO4/c1-7-11-8(6-10(15)14-7)5-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
InChIKeyPLYOONSJWNZCMS-UHFFFAOYSA-N
XLogP1.86
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one (CID 14067799) is 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one is COc1cc2cc(=O)[nH]c(C)c2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is PLYOONSJWNZCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7-11-8(6-10(15)14-7)5-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15).
What are the key properties of 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one?
6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 249.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 14067799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).