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

C16H25NO2 — CID 16727722

IUPAC2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C16H25NO2/c1-2-3-4-5-6-8-17-9-7-13-10-15(18)16(19)11-14(13)12-17/h10-11,18-19H,2-9,12H2,1H3
InChIKeyNPOMEWIFJUKGMV-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.43
Rot. Bonds6

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

2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 16727722) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID16727722
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C16H25NO2/c1-2-3-4-5-6-8-17-9-7-13-10-15(18)16(19)11-14(13)12-17/h10-11,18-19H,2-9,12H2,1H3
InChIKeyNPOMEWIFJUKGMV-UHFFFAOYSA-N
XLogP3.43
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.43
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-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 16727722) is 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CCCCCCCN1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is NPOMEWIFJUKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-3-4-5-6-8-17-9-7-13-10-15(18)16(19)11-14(13)12-17/h10-11,18-19H,2-9,12H2,1H3.
What are the key properties of 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 263.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 16727722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).