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

C14H17NO3 — CID 14067808

IUPAC4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12
InChIInChI=1S/C14H17NO3/c1-5-9-11-7-13(18-4)12(17-3)6-10(11)8(2)15-14(9)16/h6-7H,5H2,1-4H3,(H,15,16)
InChIKeyOQYJVTPREWTTPY-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.42
Rot. Bonds3

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

4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 14067808) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID14067808
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12
InChIInChI=1S/C14H17NO3/c1-5-9-11-7-13(18-4)12(17-3)6-10(11)8(2)15-14(9)16/h6-7H,5H2,1-4H3,(H,15,16)
InChIKeyOQYJVTPREWTTPY-UHFFFAOYSA-N
XLogP2.42
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one (CID 14067808) is 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one is CCc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12.
What is the InChIKey of 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is OQYJVTPREWTTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-5-9-11-7-13(18-4)12(17-3)6-10(11)8(2)15-14(9)16/h6-7H,5H2,1-4H3,(H,15,16).
What are the key properties of 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 247.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 14067808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).