(3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol

C26H30N2O3 — CID 10112749

IUPAC(3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)c2)C[C@@H]1O
InChIInChI=1S/C26H30N2O3/c29-24-16-28(17-25(24)30)23-7-6-20(21(15-23)14-19-4-2-1-3-5-19)8-11-26(31)18-27-12-9-22(26)10-13-27/h1-7,15,22,24-25,29-31H,9-10,12-14,16-18H2/t24-,25+,26-/m1/s1
InChIKeyVEPNPXZFTZLUAQ-UODIDJSMSA-N
MW418.54 g/mol
LogP1.63
Rot. Bonds3

About (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol

(3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol (PubChem CID 10112749) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol
PubChem CID10112749
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)c2)C[C@@H]1O
InChIInChI=1S/C26H30N2O3/c29-24-16-28(17-25(24)30)23-7-6-20(21(15-23)14-19-4-2-1-3-5-19)8-11-26(31)18-27-12-9-22(26)10-13-27/h1-7,15,22,24-25,29-31H,9-10,12-14,16-18H2/t24-,25+,26-/m1/s1
InChIKeyVEPNPXZFTZLUAQ-UODIDJSMSA-N
XLogP1.63
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol (CID 10112749) is (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol is O[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)c2)C[C@@H]1O.
What is the InChIKey of (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol?
The InChIKey is VEPNPXZFTZLUAQ-UODIDJSMSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-24-16-28(17-25(24)30)23-7-6-20(21(15-23)14-19-4-2-1-3-5-19)8-11-26(31)18-27-12-9-22(26)10-13-27/h1-7,15,22,24-25,29-31H,9-10,12-14,16-18H2/t24-,25+,26-/m1/s1.
What are the key properties of (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol?
(3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol has a molecular weight of 418.54 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 10112749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).