(1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol

C22H28NO4P — CID 99724423

IUPAC(1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOP(=O)(OC)C1(O)[C@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1
InChIInChI=1S/C22H28NO4P/c1-26-28(25,27-2)22(24)18-14-9-15-19(22)21(17-12-7-4-8-13-17)23-20(18)16-10-5-3-6-11-16/h3-8,10-13,18-21,23-24H,9,14-15H2,1-2H3/t18-,19-,20+,21+/m0/s1
InChIKeyFVURVDZRDOAWTJ-UWHLTILDSA-N
MW401.44 g/mol
LogP4.66
Rot. Bonds5

About (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol

(1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 99724423) has the molecular formula C22H28NO4P and a molecular weight of 401.44 g/mol. Its IUPAC name is (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID99724423
Molecular FormulaC22H28NO4P
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name(1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOP(=O)(OC)C1(O)[C@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1
InChIInChI=1S/C22H28NO4P/c1-26-28(25,27-2)22(24)18-14-9-15-19(22)21(17-12-7-4-8-13-17)23-20(18)16-10-5-3-6-11-16/h3-8,10-13,18-21,23-24H,9,14-15H2,1-2H3/t18-,19-,20+,21+/m0/s1
InChIKeyFVURVDZRDOAWTJ-UWHLTILDSA-N
XLogP4.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol (CID 99724423) is (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol is COP(=O)(OC)C1(O)[C@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1.
What is the InChIKey of (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is FVURVDZRDOAWTJ-UWHLTILDSA-N. The full InChI is InChI=1S/C22H28NO4P/c1-26-28(25,27-2)22(24)18-14-9-15-19(22)21(17-12-7-4-8-13-17)23-20(18)16-10-5-3-6-11-16/h3-8,10-13,18-21,23-24H,9,14-15H2,1-2H3/t18-,19-,20+,21+/m0/s1.
What are the key properties of (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 401.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 99724423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).