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

C19H19NO2 — CID 90789414

IUPAC2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)N=C(CC(=O)c2ccccc2)c2ccccc2C1O
InChIInChI=1S/C19H19NO2/c1-19(2)18(22)15-11-7-6-10-14(15)16(20-19)12-17(21)13-8-4-3-5-9-13/h3-11,18,22H,12H2,1-2H3
InChIKeyVJRQTVRSRDFNIZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.57
Rot. Bonds3

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

2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 90789414) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID90789414
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)N=C(CC(=O)c2ccccc2)c2ccccc2C1O
InChIInChI=1S/C19H19NO2/c1-19(2)18(22)15-11-7-6-10-14(15)16(20-19)12-17(21)13-8-4-3-5-9-13/h3-11,18,22H,12H2,1-2H3
InChIKeyVJRQTVRSRDFNIZ-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 90789414) is 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is CC1(C)N=C(CC(=O)c2ccccc2)c2ccccc2C1O.
What is the InChIKey of 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is VJRQTVRSRDFNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-19(2)18(22)15-11-7-6-10-14(15)16(20-19)12-17(21)13-8-4-3-5-9-13/h3-11,18,22H,12H2,1-2H3.
What are the key properties of 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 293.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 90789414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).