3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol

C25H28N2O3 — CID 54220458

IUPAC3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol
SMILESOc1ccc(-c2c(O)c3cccc4cc(COCCCN5CCCCC5)c2n43)cc1
InChIInChI=1S/C25H28N2O3/c28-21-10-8-18(9-11-21)23-24-19(16-20-6-4-7-22(25(23)29)27(20)24)17-30-15-5-14-26-12-2-1-3-13-26/h4,6-11,16,28-29H,1-3,5,12-15,17H2
InChIKeyQCFATRFWSOCYDG-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.00
Rot. Bonds7

About 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol

3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol (PubChem CID 54220458) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol
PubChem CID54220458
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol
SMILESOc1ccc(-c2c(O)c3cccc4cc(COCCCN5CCCCC5)c2n43)cc1
InChIInChI=1S/C25H28N2O3/c28-21-10-8-18(9-11-21)23-24-19(16-20-6-4-7-22(25(23)29)27(20)24)17-30-15-5-14-26-12-2-1-3-13-26/h4,6-11,16,28-29H,1-3,5,12-15,17H2
InChIKeyQCFATRFWSOCYDG-UHFFFAOYSA-N
XLogP5.00
TPSA57.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol (CID 54220458) is 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol is Oc1ccc(-c2c(O)c3cccc4cc(COCCCN5CCCCC5)c2n43)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol?
The InChIKey is QCFATRFWSOCYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-21-10-8-18(9-11-21)23-24-19(16-20-6-4-7-22(25(23)29)27(20)24)17-30-15-5-14-26-12-2-1-3-13-26/h4,6-11,16,28-29H,1-3,5,12-15,17H2.
What are the key properties of 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol?
3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol has a molecular weight of 404.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol is sourced from PubChem (CID 54220458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).