[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate

C33H44N2O3 — CID 25266442

IUPAC[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate
SMILESO=C(CCN1CCC(O)CC1)O[C@H]1CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2
InChIInChI=1S/C33H44N2O3/c36-27-14-19-34(20-15-27)21-16-31(37)38-30-24-33(35-17-8-3-9-18-35)22-28(25-10-4-1-5-11-25)32(30)29(23-33)26-12-6-2-7-13-26/h1-2,4-7,10-13,27-30,32,36H,3,8-9,14-24H2/t28-,29-,30-,32?,33?/m0/s1
InChIKeyCPGMTBMOKHIYAT-WIQRYREDSA-N
MW516.73 g/mol
LogP5.35
Rot. Bonds7

About [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate

[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate (PubChem CID 25266442) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate.

Molecular Properties

Compound Name[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate
PubChem CID25266442
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate
SMILESO=C(CCN1CCC(O)CC1)O[C@H]1CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2
InChIInChI=1S/C33H44N2O3/c36-27-14-19-34(20-15-27)21-16-31(37)38-30-24-33(35-17-8-3-9-18-35)22-28(25-10-4-1-5-11-25)32(30)29(23-33)26-12-6-2-7-13-26/h1-2,4-7,10-13,27-30,32,36H,3,8-9,14-24H2/t28-,29-,30-,32?,33?/m0/s1
InChIKeyCPGMTBMOKHIYAT-WIQRYREDSA-N
XLogP5.35
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate 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 [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate?
The IUPAC name of [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate (CID 25266442) is [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate.
What is the SMILES notation for [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate?
The canonical SMILES for [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate is O=C(CCN1CCC(O)CC1)O[C@H]1CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2.
What is the InChIKey of [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate?
The InChIKey is CPGMTBMOKHIYAT-WIQRYREDSA-N. The full InChI is InChI=1S/C33H44N2O3/c36-27-14-19-34(20-15-27)21-16-31(37)38-30-24-33(35-17-8-3-9-18-35)22-28(25-10-4-1-5-11-25)32(30)29(23-33)26-12-6-2-7-13-26/h1-2,4-7,10-13,27-30,32,36H,3,8-9,14-24H2/t28-,29-,30-,32?,33?/m0/s1.
What are the key properties of [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate?
[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate has a molecular weight of 516.73 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] 3-(4-hydroxypiperidin-1-yl)propanoate is sourced from PubChem (CID 25266442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).