7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one

C15H19NO3 — CID 14067813

IUPAC7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCOc1cc2c(C)[nH]c(=O)c(CC)c2cc1OC
InChIInChI=1S/C15H19NO3/c1-5-10-12-8-13(18-4)14(19-6-2)7-11(12)9(3)16-15(10)17/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyUKULQGYVBYJIFG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.81
Rot. Bonds4

About 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one

7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 14067813) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID14067813
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCOc1cc2c(C)[nH]c(=O)c(CC)c2cc1OC
InChIInChI=1S/C15H19NO3/c1-5-10-12-8-13(18-4)14(19-6-2)7-11(12)9(3)16-15(10)17/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyUKULQGYVBYJIFG-UHFFFAOYSA-N
XLogP2.81
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one (CID 14067813) is 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one is CCOc1cc2c(C)[nH]c(=O)c(CC)c2cc1OC.
What is the InChIKey of 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is UKULQGYVBYJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-10-12-8-13(18-4)14(19-6-2)7-11(12)9(3)16-15(10)17/h7-8H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one?
7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-ethyl-6-methoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 14067813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).