4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one

C12H14N2O3 — CID 14075516

IUPAC4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cc2c(C)[nH]c(=O)c(N)c2cc1OC
InChIInChI=1S/C12H14N2O3/c1-6-7-4-9(16-2)10(17-3)5-8(7)11(13)12(15)14-6/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeyGLRUGTQNULNNON-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.44
Rot. Bonds2

About 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one

4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 14075516) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID14075516
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cc2c(C)[nH]c(=O)c(N)c2cc1OC
InChIInChI=1S/C12H14N2O3/c1-6-7-4-9(16-2)10(17-3)5-8(7)11(13)12(15)14-6/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeyGLRUGTQNULNNON-UHFFFAOYSA-N
XLogP1.44
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one (CID 14075516) is 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one is COc1cc2c(C)[nH]c(=O)c(N)c2cc1OC.
What is the InChIKey of 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is GLRUGTQNULNNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-6-7-4-9(16-2)10(17-3)5-8(7)11(13)12(15)14-6/h4-5H,13H2,1-3H3,(H,14,15).
What are the key properties of 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 234.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 14075516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).