2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

C19H19NO2 — CID 91212994

IUPAC2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccc(O)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H19NO2/c1-19(2)12-14-8-9-15(21)10-16(14)17(20-19)11-18(22)13-6-4-3-5-7-13/h3-10,21H,11-12H2,1-2H3
InChIKeyYRBRNTFRVWRUNB-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.79
Rot. Bonds3

About 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 91212994) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID91212994
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccc(O)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H19NO2/c1-19(2)12-14-8-9-15(21)10-16(14)17(20-19)11-18(22)13-6-4-3-5-7-13/h3-10,21H,11-12H2,1-2H3
InChIKeyYRBRNTFRVWRUNB-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-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 91212994) is 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is CC1(C)Cc2ccc(O)cc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is YRBRNTFRVWRUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-19(2)12-14-8-9-15(21)10-16(14)17(20-19)11-18(22)13-6-4-3-5-7-13/h3-10,21H,11-12H2,1-2H3.
What are the key properties of 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone 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-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 91212994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).