2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C17H17NO3 — CID 71589842

IUPAC2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(CC2c3ccccc3C(=O)N(O)C2O)cc1
InChIInChI=1S/C17H17NO3/c1-11-6-8-12(9-7-11)10-15-13-4-2-3-5-14(13)16(19)18(21)17(15)20/h2-9,15,17,20-21H,10H2,1H3
InChIKeyWFYXYKMXOUBJRS-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.48
Rot. Bonds2

About 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 71589842) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID71589842
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(CC2c3ccccc3C(=O)N(O)C2O)cc1
InChIInChI=1S/C17H17NO3/c1-11-6-8-12(9-7-11)10-15-13-4-2-3-5-14(13)16(19)18(21)17(15)20/h2-9,15,17,20-21H,10H2,1H3
InChIKeyWFYXYKMXOUBJRS-UHFFFAOYSA-N
XLogP2.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-Dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179670
2-Hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one
CID 14183693
3-(4-Ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179676
(3-fluoro-4-methylphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 44414345
2-Methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 13308538
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone
CID 8721827
(3,5-dimethylphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 16043225
(2,3-dimethylphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 44414314
4-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
CID 130015714
4-Hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589838
4-Heptyl-2-hydroxy-isoquinoline-1,3(2H,4H)-dione
CID 71589839
4-Benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589841

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 71589842) is 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1ccc(CC2c3ccccc3C(=O)N(O)C2O)cc1.
What is the InChIKey of 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WFYXYKMXOUBJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-6-8-12(9-7-11)10-15-13-4-2-3-5-14(13)16(19)18(21)17(15)20/h2-9,15,17,20-21H,10H2,1H3.
What are the key properties of 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71589842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).