8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

C18H17NO3 — CID 127037098

IUPAC8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2ccc3cccc(OC)c3c2=O)cc1
InChIInChI=1S/C18H17NO3/c1-21-15-8-6-13(7-9-15)12-19-11-10-14-4-3-5-16(22-2)17(14)18(19)20/h3-11H,12H2,1-2H3
InChIKeyLFJQKBYZSPXHMO-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.07
Rot. Bonds4

About 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 127037098) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID127037098
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2ccc3cccc(OC)c3c2=O)cc1
InChIInChI=1S/C18H17NO3/c1-21-15-8-6-13(7-9-15)12-19-11-10-14-4-3-5-16(22-2)17(14)18(19)20/h3-11H,12H2,1-2H3
InChIKeyLFJQKBYZSPXHMO-UHFFFAOYSA-N
XLogP3.07
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (CID 127037098) is 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is COc1ccc(Cn2ccc3cccc(OC)c3c2=O)cc1.
What is the InChIKey of 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is LFJQKBYZSPXHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-15-8-6-13(7-9-15)12-19-11-10-14-4-3-5-16(22-2)17(14)18(19)20/h3-11H,12H2,1-2H3.
What are the key properties of 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 295.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 127037098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).