4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C13H17NO3 — CID 91296668

IUPAC4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCC1=CC2CC1c1c2c(O)n(OC)c1O
InChIInChI=1S/C13H17NO3/c1-3-4-7-5-8-6-9(7)11-10(8)12(15)14(17-2)13(11)16/h5,8-9,15-16H,3-4,6H2,1-2H3
InChIKeyCDFOPDICPVLUTJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.27
Rot. Bonds3

About 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91296668) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91296668
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCC1=CC2CC1c1c2c(O)n(OC)c1O
InChIInChI=1S/C13H17NO3/c1-3-4-7-5-8-6-9(7)11-10(8)12(15)14(17-2)13(11)16/h5,8-9,15-16H,3-4,6H2,1-2H3
InChIKeyCDFOPDICPVLUTJ-UHFFFAOYSA-N
XLogP2.27
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

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

Launch Full Analysis

Related Compounds

[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 53798661
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) trifluoromethanesulfonate
CID 53639739
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53681508
(1,3-dihydroxy-4-prop-1-enyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 53790706
(3,5-Dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53857034
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 54019548
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 54035957
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 90762748
Trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
CID 90767544
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate
CID 90818018
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90878464

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91296668) is 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCCC1=CC2CC1c1c2c(O)n(OC)c1O.
What is the InChIKey of 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is CDFOPDICPVLUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-7-5-8-6-9(7)11-10(8)12(15)14(17-2)13(11)16/h5,8-9,15-16H,3-4,6H2,1-2H3.
What are the key properties of 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 235.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-8-propyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91296668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).