3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one

C27H28N2O2 — CID 10251123

IUPAC3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one
SMILESCOc1ccccc1CNCc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIInChI=1S/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3
InChIKeyLCUWMEPHTNUQOY-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.12
Rot. Bonds6

About 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one

3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one (PubChem CID 10251123) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one
PubChem CID10251123
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one
SMILESCOc1ccccc1CNCc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIInChI=1S/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3
InChIKeyLCUWMEPHTNUQOY-UHFFFAOYSA-N
XLogP5.12
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.12
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]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one (CID 10251123) is 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one is COc1ccccc1CNCc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C.
What is the InChIKey of 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
The InChIKey is LCUWMEPHTNUQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3.
What are the key properties of 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one has a molecular weight of 412.53 g/mol, XLogP of 5.12, 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]-2,6,7-trimethyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 10251123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).