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

C16H23NO3 — CID 71589839

IUPAC4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCCCC1c2ccccc2C(=O)N(O)C1O
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-10-13-12-9-7-8-11-14(12)16(19)17(20)15(13)18/h7-9,11,13,15,18,20H,2-6,10H2,1H3
InChIKeyBIYXRHXMLKDGLC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.29
Rot. Bonds6

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

4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 71589839) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID71589839
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCCCC1c2ccccc2C(=O)N(O)C1O
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-10-13-12-9-7-8-11-14(12)16(19)17(20)15(13)18/h7-9,11,13,15,18,20H,2-6,10H2,1H3
InChIKeyBIYXRHXMLKDGLC-UHFFFAOYSA-N
XLogP3.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.29
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-Hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589838
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
N,N-diethyl-2-(5-hydroxypentanoyl)benzamide
CID 11140387
Methoxy-1,2,3,4-tetrahydroisoquinolone
CID 118166559
3-[(3R*,4S*)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol
CID 72843811
(2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
CID 126799939
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

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one (CID 71589839) is 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one is CCCCCCCC1c2ccccc2C(=O)N(O)C1O.
What is the InChIKey of 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is BIYXRHXMLKDGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-4-5-6-10-13-12-9-7-8-11-14(12)16(19)17(20)15(13)18/h7-9,11,13,15,18,20H,2-6,10H2,1H3.
What are the key properties of 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 277.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71589839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).