4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C18H23NO2 — CID 54175074

IUPAC4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(C2CCCCC2)c1O
InChIInChI=1S/C18H23NO2/c1-2-9-18-10-8-12(11-18)14-15(18)17(21)19(16(14)20)13-6-4-3-5-7-13/h2,8,10,12-13,20-21H,1,3-7,9,11H2
InChIKeyOXSKUQLLQQMRKS-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.28
Rot. Bonds3

About 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54175074) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54175074
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(C2CCCCC2)c1O
InChIInChI=1S/C18H23NO2/c1-2-9-18-10-8-12(11-18)14-15(18)17(21)19(16(14)20)13-6-4-3-5-7-13/h2,8,10,12-13,20-21H,1,3-7,9,11H2
InChIKeyOXSKUQLLQQMRKS-UHFFFAOYSA-N
XLogP4.28
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
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-[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
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684042
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
4-[1-(4-Hydroxyphenyl)but-3-en-2-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53718816

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54175074) is 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCC12C=CC(C1)c1c2c(O)n(C2CCCCC2)c1O.
What is the InChIKey of 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is OXSKUQLLQQMRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-9-18-10-8-12(11-18)14-15(18)17(21)19(16(14)20)13-6-4-3-5-7-13/h2,8,10,12-13,20-21H,1,3-7,9,11H2.
What are the key properties of 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 285.39 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54175074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).