2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one

C25H24N2O4 — CID 76683748

IUPAC2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one
SMILESCOc1cc(Nc2cn(Cc3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H24N2O4/c1-29-22-13-18(14-23(30-2)24(22)31-3)26-21-16-27(15-17-9-5-4-6-10-17)25(28)20-12-8-7-11-19(20)21/h4-14,16,26H,15H2,1-3H3
InChIKeyJPHTWWOBEDLTKH-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.82
Rot. Bonds7

About 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one

2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one (PubChem CID 76683748) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one
PubChem CID76683748
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one
SMILESCOc1cc(Nc2cn(Cc3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H24N2O4/c1-29-22-13-18(14-23(30-2)24(22)31-3)26-21-16-27(15-17-9-5-4-6-10-17)25(28)20-12-8-7-11-19(20)21/h4-14,16,26H,15H2,1-3H3
InChIKeyJPHTWWOBEDLTKH-UHFFFAOYSA-N
XLogP4.82
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one?
The IUPAC name of 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one (CID 76683748) is 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one?
The canonical SMILES for 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one is COc1cc(Nc2cn(Cc3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one?
The InChIKey is JPHTWWOBEDLTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-29-22-13-18(14-23(30-2)24(22)31-3)26-21-16-27(15-17-9-5-4-6-10-17)25(28)20-12-8-7-11-19(20)21/h4-14,16,26H,15H2,1-3H3.
What are the key properties of 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one?
2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one has a molecular weight of 416.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one is sourced from PubChem (CID 76683748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).