8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one

C20H21NO5 — CID 127037099

IUPAC8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1cc(Cn2ccc3cccc(OC)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H21NO5/c1-23-15-7-5-6-14-8-9-21(20(22)18(14)15)12-13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11H,12H2,1-4H3
InChIKeyWPSPDMKJQBVUKI-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.08
Rot. Bonds6

About 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one

8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 127037099) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one
PubChem CID127037099
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1cc(Cn2ccc3cccc(OC)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H21NO5/c1-23-15-7-5-6-14-8-9-21(20(22)18(14)15)12-13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11H,12H2,1-4H3
InChIKeyWPSPDMKJQBVUKI-UHFFFAOYSA-N
XLogP3.08
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one (CID 127037099) is 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one is COc1cc(Cn2ccc3cccc(OC)c3c2=O)cc(OC)c1OC.
What is the InChIKey of 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is WPSPDMKJQBVUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-23-15-7-5-6-14-8-9-21(20(22)18(14)15)12-13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11H,12H2,1-4H3.
What are the key properties of 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one?
8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 355.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 127037099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).