2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol

C17H27NO2 — CID 16727723

IUPAC2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-9-18-10-8-14-11-16(19)17(20)12-15(14)13-18/h11-12,19-20H,2-10,13H2,1H3
InChIKeyJZCWYPIFDZOIPZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.82
Rot. Bonds7

About 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol

2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 16727723) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID16727723
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-9-18-10-8-14-11-16(19)17(20)12-15(14)13-18/h11-12,19-20H,2-10,13H2,1H3
InChIKeyJZCWYPIFDZOIPZ-UHFFFAOYSA-N
XLogP3.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 16727723) is 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CCCCCCCCN1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is JZCWYPIFDZOIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-9-18-10-8-14-11-16(19)17(20)12-15(14)13-18/h11-12,19-20H,2-10,13H2,1H3.
What are the key properties of 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 277.41 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 16727723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).