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

C17H25NO2 — CID 54135007

IUPAC4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(18)20/h8-9,12-13,19-20H,2-7,10-11H2,1H3
InChIKeyNXBKENLVNLXZCO-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.40
Rot. Bonds7

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

4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54135007) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54135007
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(18)20/h8-9,12-13,19-20H,2-7,10-11H2,1H3
InChIKeyNXBKENLVNLXZCO-UHFFFAOYSA-N
XLogP4.40
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
Trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
CID 90767544
4-(Trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91008147
1,7,8,9,10-Pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54172418
4-Hydroxy-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90980669
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
4-Azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53631084
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
4-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53652004
4-[2-[3,5-Dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53654153
4-(3-Methyl-1-phenylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53672297

Frequently Asked Questions

What is the IUPAC name of 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54135007) is 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is NXBKENLVNLXZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(18)20/h8-9,12-13,19-20H,2-7,10-11H2,1H3.
What are the key properties of 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 275.39 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54135007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).