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

C14H21NO2 — CID 3029095

IUPAC2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C14H21NO2/c1-2-3-4-6-15-7-5-11-8-13(16)14(17)9-12(11)10-15/h8-9,16-17H,2-7,10H2,1H3
InChIKeyULUGYPPLMLJVQA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.65
Rot. Bonds4

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

2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 3029095) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID3029095
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C14H21NO2/c1-2-3-4-6-15-7-5-11-8-13(16)14(17)9-12(11)10-15/h8-9,16-17H,2-7,10H2,1H3
InChIKeyULUGYPPLMLJVQA-UHFFFAOYSA-N
XLogP2.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.65
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-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 3029095) is 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CCCCCN1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is ULUGYPPLMLJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-4-6-15-7-5-11-8-13(16)14(17)9-12(11)10-15/h8-9,16-17H,2-7,10H2,1H3.
What are the key properties of 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 235.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 3029095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).