4-heptyl-2,3-dihydroxyisoquinolin-1-one

C16H21NO3 — CID 51042136

IUPAC4-heptyl-2,3-dihydroxyisoquinolin-1-one
SMILESCCCCCCCc1c(O)n(O)c(=O)c2ccccc12
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-6-10-13-12-9-7-8-11-14(12)16(19)17(20)15(13)18/h7-9,11,18,20H,2-6,10H2,1H3
InChIKeyJIUUFAPXXBWMFF-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.46
Rot. Bonds6

About 4-heptyl-2,3-dihydroxyisoquinolin-1-one

4-heptyl-2,3-dihydroxyisoquinolin-1-one (PubChem CID 51042136) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-heptyl-2,3-dihydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-heptyl-2,3-dihydroxyisoquinolin-1-one
PubChem CID51042136
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-heptyl-2,3-dihydroxyisoquinolin-1-one
SMILESCCCCCCCc1c(O)n(O)c(=O)c2ccccc12
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-6-10-13-12-9-7-8-11-14(12)16(19)17(20)15(13)18/h7-9,11,18,20H,2-6,10H2,1H3
InChIKeyJIUUFAPXXBWMFF-UHFFFAOYSA-N
XLogP3.46
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-methyl-3-nonylquinolin-2-one
CID 54687613
3-dodecylnaphthalene-1,2,4-triol
CID 14672775
2-hydroxy-3-pentylindole-1-carboxamide
CID 67810803
9-bromo-10-hexylanthracene
CID 141284839
4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 54693055
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
10-octylanthracen-9-amine
CID 87887624
9,10-dibutylanthracene
CID 605822
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
4-methyl-3-pentyl-1H-quinolin-2-one
CID 46708124

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2,3-dihydroxyisoquinolin-1-one?
The IUPAC name of 4-heptyl-2,3-dihydroxyisoquinolin-1-one (CID 51042136) is 4-heptyl-2,3-dihydroxyisoquinolin-1-one.
What is the SMILES notation for 4-heptyl-2,3-dihydroxyisoquinolin-1-one?
The canonical SMILES for 4-heptyl-2,3-dihydroxyisoquinolin-1-one is CCCCCCCc1c(O)n(O)c(=O)c2ccccc12.
What is the InChIKey of 4-heptyl-2,3-dihydroxyisoquinolin-1-one?
The InChIKey is JIUUFAPXXBWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-4-5-6-10-13-12-9-7-8-11-14(12)16(19)17(20)15(13)18/h7-9,11,18,20H,2-6,10H2,1H3.
What are the key properties of 4-heptyl-2,3-dihydroxyisoquinolin-1-one?
4-heptyl-2,3-dihydroxyisoquinolin-1-one has a molecular weight of 275.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2,3-dihydroxyisoquinolin-1-one is sourced from PubChem (CID 51042136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).