3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one

C25H24N2O2 — CID 10317867

IUPAC3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccccc1CNCc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3
InChIKeyUXKKAOOCOPLVSF-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.50
Rot. Bonds6

About 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one

3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 10317867) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one
PubChem CID10317867
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccccc1CNCc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3
InChIKeyUXKKAOOCOPLVSF-UHFFFAOYSA-N
XLogP4.50
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one (CID 10317867) is 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one is COc1ccccc1CNCc1c(-c2ccccc2)c2ccccc2c(=O)n1C.
What is the InChIKey of 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is UXKKAOOCOPLVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3.
What are the key properties of 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 384.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 10317867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).