4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one

C17H15NO4 — CID 139980957

IUPAC4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one
SMILESCOc1cc(OC)cc(-c2c[nH]c(=O)c3cccc(O)c23)c1
InChIInChI=1S/C17H15NO4/c1-21-11-6-10(7-12(8-11)22-2)14-9-18-17(20)13-4-3-5-15(19)16(13)14/h3-9,19H,1-2H3,(H,18,20)
InChIKeyOWOBVMKUHYKFPO-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.92
Rot. Bonds3

About 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one

4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one (PubChem CID 139980957) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one
PubChem CID139980957
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one
SMILESCOc1cc(OC)cc(-c2c[nH]c(=O)c3cccc(O)c23)c1
InChIInChI=1S/C17H15NO4/c1-21-11-6-10(7-12(8-11)22-2)14-9-18-17(20)13-4-3-5-15(19)16(13)14/h3-9,19H,1-2H3,(H,18,20)
InChIKeyOWOBVMKUHYKFPO-UHFFFAOYSA-N
XLogP2.92
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-4-(4-hydroxyphenyl)-2H-isoquinolin-1-one
CID 71375584
3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
CID 71375590
4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
CID 71375604
4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 23077396
5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 71375592
4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 142950367
5-methoxy-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 84684368
5-(3,5-dimethoxyphenyl)-1H-pyrimidin-6-one
CID 103695300
9,10-bis(3,5-dimethoxyphenyl)anthracene
CID 11961931
6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-methoxypyran-2-one
CID 139590208
3-amino-2-(3,5-dimethoxyphenyl)phenol
CID 22173860
4-(4,6-dimethoxy-1H-indol-3-yl)phenol
CID 11391542

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one (CID 139980957) is 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one is COc1cc(OC)cc(-c2c[nH]c(=O)c3cccc(O)c23)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one?
The InChIKey is OWOBVMKUHYKFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-11-6-10(7-12(8-11)22-2)14-9-18-17(20)13-4-3-5-15(19)16(13)14/h3-9,19H,1-2H3,(H,18,20).
What are the key properties of 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one?
4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one has a molecular weight of 297.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 139980957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).