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

C15H23NO2 — CID 16727721

IUPAC2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-7-16-8-6-12-9-14(17)15(18)10-13(12)11-16/h9-10,17-18H,2-8,11H2,1H3
InChIKeyUFQIYUNVDHHSCQ-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.04
Rot. Bonds5

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

2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 16727721) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID16727721
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-7-16-8-6-12-9-14(17)15(18)10-13(12)11-16/h9-10,17-18H,2-8,11H2,1H3
InChIKeyUFQIYUNVDHHSCQ-UHFFFAOYSA-N
XLogP3.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.04
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'}

Analyze 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 16727721) is 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CCCCCCN1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is UFQIYUNVDHHSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-4-5-7-16-8-6-12-9-14(17)15(18)10-13(12)11-16/h9-10,17-18H,2-8,11H2,1H3.
What are the key properties of 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 249.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 16727721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).