3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

C25H31NO2 — CID 155771774

IUPAC3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESOC/C=C/[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H31NO2/c27-18-6-11-23-24-12-5-14-25(23,21-9-4-10-22(28)19-21)15-17-26(24)16-13-20-7-2-1-3-8-20/h1-4,6-11,19,23-24,27-28H,5,12-18H2/b11-6+/t23-,24-,25-/m0/s1
InChIKeyFTDOOEOFAZGQEK-ZADLEFMZSA-N
MW377.53 g/mol
LogP4.30
Rot. Bonds6

About 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 155771774) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Name3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID155771774
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESOC/C=C/[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H31NO2/c27-18-6-11-23-24-12-5-14-25(23,21-9-4-10-22(28)19-21)15-17-26(24)16-13-20-7-2-1-3-8-20/h1-4,6-11,19,23-24,27-28H,5,12-18H2/b11-6+/t23-,24-,25-/m0/s1
InChIKeyFTDOOEOFAZGQEK-ZADLEFMZSA-N
XLogP4.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol 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

Levorphanol
CID 5359272
Pentazocine
CID 441278
Levallorphan
CID 5359371
Dextrorphan
CID 5360697
Cyclazocine
CID 19143
Talwin
CID 4736
Phenazocine
CID 14707
Orphan
CID 3918
Cyclorphan
CID 5359966
Cyclazocine, (-)-
CID 3037926
Pentazocine Hydrochloride
CID 441277
Metazocine
CID 443404

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 155771774) is 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is OC/C=C/[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is FTDOOEOFAZGQEK-ZADLEFMZSA-N. The full InChI is InChI=1S/C25H31NO2/c27-18-6-11-23-24-12-5-14-25(23,21-9-4-10-22(28)19-21)15-17-26(24)16-13-20-7-2-1-3-8-20/h1-4,6-11,19,23-24,27-28H,5,12-18H2/b11-6+/t23-,24-,25-/m0/s1.
What are the key properties of 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 377.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 155771774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).