2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one

C26H25NO2 — CID 67690641

IUPAC2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one
SMILESCc1cc2c(-c3ccccc3)c(COCc3ccccc3)n(C)c(=O)c2cc1C
InChIInChI=1S/C26H25NO2/c1-18-14-22-23(15-19(18)2)26(28)27(3)24(25(22)21-12-8-5-9-13-21)17-29-16-20-10-6-4-7-11-20/h4-15H,16-17H2,1-3H3
InChIKeyXXHFMSCYQGBAJY-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.54
Rot. Bonds5

About 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one

2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one (PubChem CID 67690641) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one
PubChem CID67690641
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one
SMILESCc1cc2c(-c3ccccc3)c(COCc3ccccc3)n(C)c(=O)c2cc1C
InChIInChI=1S/C26H25NO2/c1-18-14-22-23(15-19(18)2)26(28)27(3)24(25(22)21-12-8-5-9-13-21)17-29-16-20-10-6-4-7-11-20/h4-15H,16-17H2,1-3H3
InChIKeyXXHFMSCYQGBAJY-UHFFFAOYSA-N
XLogP5.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6,7-trimethyl-1-oxo-4-phenyl-N-(2-phenylethyl)isoquinoline-3-carboxamide
CID 21463261
6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one
CID 71130369
3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
CID 68517864
N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 21463083
6-methoxy-2-methyl-3-(2-morpholin-4-ylethoxymethyl)-4-phenylisoquinolin-1-one;hydrochloride
CID 68520213
2,3-dimethyl-4-phenylisoquinolin-1-one;ethane
CID 142130095
1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
CID 15342486
6,7-dimethoxy-2-methyl-1-phenyl-4-phenylmethoxynaphthalene
CID 170010936
ethane;phenylmethoxymethylbenzene
CID 90943549
2,6-dimethyl-3,7-diphenyl-2,6-naphthyridine-1,5-dione
CID 139056191
2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one
CID 22555926
2-(ethoxymethyl)-1,6-dimethyl-3-phenylmethoxypyridin-4-one;hydrochloride
CID 158782849

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one?
The IUPAC name of 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one (CID 67690641) is 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one.
What is the SMILES notation for 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one?
The canonical SMILES for 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one is Cc1cc2c(-c3ccccc3)c(COCc3ccccc3)n(C)c(=O)c2cc1C.
What is the InChIKey of 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one?
The InChIKey is XXHFMSCYQGBAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-18-14-22-23(15-19(18)2)26(28)27(3)24(25(22)21-12-8-5-9-13-21)17-29-16-20-10-6-4-7-11-20/h4-15H,16-17H2,1-3H3.
What are the key properties of 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one?
2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one has a molecular weight of 383.49 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one is sourced from PubChem (CID 67690641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).