(3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C25H29N3O2 — CID 59077775

IUPAC(3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1CCN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C1
InChIInChI=1S/C25H29N3O2/c29-22-11-15-28(17-22)24-7-6-20(23(26-24)16-19-4-2-1-3-5-19)8-12-25(30)18-27-13-9-21(25)10-14-27/h1-7,21-22,29-30H,9-11,13-18H2/t22-,25+/m0/s1
InChIKeyGRMDFJHWMNGMSO-WIOPSUGQSA-N
MW403.53 g/mol
LogP2.05
Rot. Bonds3

About (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

(3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 59077775) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID59077775
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1CCN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C1
InChIInChI=1S/C25H29N3O2/c29-22-11-15-28(17-22)24-7-6-20(23(26-24)16-19-4-2-1-3-5-19)8-12-25(30)18-27-13-9-21(25)10-14-27/h1-7,21-22,29-30H,9-11,13-18H2/t22-,25+/m0/s1
InChIKeyGRMDFJHWMNGMSO-WIOPSUGQSA-N
XLogP2.05
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 59077775) is (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is O[C@H]1CCN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C1.
What is the InChIKey of (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is GRMDFJHWMNGMSO-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-22-11-15-28(17-22)24-7-6-20(23(26-24)16-19-4-2-1-3-5-19)8-12-25(30)18-27-13-9-21(25)10-14-27/h1-7,21-22,29-30H,9-11,13-18H2/t22-,25+/m0/s1.
What are the key properties of (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 403.53 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 59077775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).