4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one

C15H21NO3 — CID 71589838

IUPAC4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCCC1c2ccccc2C(=O)N(O)C1O
InChIInChI=1S/C15H21NO3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(18)16(19)14(12)17/h6-8,10,12,14,17,19H,2-5,9H2,1H3
InChIKeyFYTRAQYBGDFDJC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.90
Rot. Bonds5

About 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one

4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 71589838) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID71589838
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCCC1c2ccccc2C(=O)N(O)C1O
InChIInChI=1S/C15H21NO3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(18)16(19)14(12)17/h6-8,10,12,14,17,19H,2-5,9H2,1H3
InChIKeyFYTRAQYBGDFDJC-UHFFFAOYSA-N
XLogP2.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydro-2-methyl-1-oxo-4-isoquinolinecarboxylic acid
CID 86767718
2-hydroxy-3,4-dihydroisoquinolin-1(2H)-one
CID 14183694
4-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
CID 130015714
4-Heptyl-2-hydroxy-isoquinoline-1,3(2H,4H)-dione
CID 71589839
4-Benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589841
2-Hydroxy-4-(4-methylbenzyl)isoquinoline-1,3(2H,4H)-dione
CID 71589842
4-(Hydroxymethyl)-2-methylisoquinolin-1-one
CID 67474113
Methoxy-1,2,3,4-tetrahydroisoquinolone
CID 118166559
3-[(3R*,4S*)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol
CID 72843811
2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
CID 89304465
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
CID 89304466
2-[(E)-3-(3-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
CID 89304486

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one (CID 71589838) is 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one is CCCCCCC1c2ccccc2C(=O)N(O)C1O.
What is the InChIKey of 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is FYTRAQYBGDFDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(18)16(19)14(12)17/h6-8,10,12,14,17,19H,2-5,9H2,1H3.
What are the key properties of 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 263.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71589838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).