2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone

C19H19NO2 — CID 90833122

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2cccc(O)c2)=N1
InChIInChI=1S/C19H19NO2/c1-19(2)12-14-6-3-4-9-16(14)17(20-19)11-18(22)13-7-5-8-15(21)10-13/h3-10,21H,11-12H2,1-2H3
InChIKeySMXLNTQOEOPYJJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.79
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone (PubChem CID 90833122) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone
PubChem CID90833122
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2cccc(O)c2)=N1
InChIInChI=1S/C19H19NO2/c1-19(2)12-14-6-3-4-9-16(14)17(20-19)11-18(22)13-7-5-8-15(21)10-13/h3-10,21H,11-12H2,1-2H3
InChIKeySMXLNTQOEOPYJJ-UHFFFAOYSA-N
XLogP3.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone (CID 90833122) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2cccc(O)c2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone?
The InChIKey is SMXLNTQOEOPYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-19(2)12-14-6-3-4-9-16(14)17(20-19)11-18(22)13-7-5-8-15(21)10-13/h3-10,21H,11-12H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone has a molecular weight of 293.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 90833122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).