1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one

C26H29N3O3 — CID 142054178

IUPAC1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one
SMILESCOC1CC(=O)N(c2ccc(C#CC3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C1
InChIInChI=1S/C26H29N3O3/c1-32-22-16-25(30)29(17-22)24-8-7-20(23(27-24)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21-22,31H,10-11,13-18H2,1H3
InChIKeyOBHGIJPAHSTEJD-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.23
Rot. Bonds4

About 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one

1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one (PubChem CID 142054178) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one
PubChem CID142054178
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one
SMILESCOC1CC(=O)N(c2ccc(C#CC3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C1
InChIInChI=1S/C26H29N3O3/c1-32-22-16-25(30)29(17-22)24-8-7-20(23(27-24)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21-22,31H,10-11,13-18H2,1H3
InChIKeyOBHGIJPAHSTEJD-UHFFFAOYSA-N
XLogP2.23
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one with MolForge

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Related Compounds

(4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one
CID 59077786
3-[2-[2-benzyl-6-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 122196559
(3R,4S)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxy-3-methylpyrrolidin-2-one
CID 59077815
(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 21350215
(3R)-3-[2-[2-benzyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 59077775
3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 21350270
3-[2-(2-benzyl-6-butyl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 21350262
3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 21350273
(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
(3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 59077808
(3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 59077797
3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 142054129

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one?
The IUPAC name of 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one (CID 142054178) is 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one.
What is the SMILES notation for 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one?
The canonical SMILES for 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one is COC1CC(=O)N(c2ccc(C#CC3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C1.
What is the InChIKey of 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one?
The InChIKey is OBHGIJPAHSTEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-32-22-16-25(30)29(17-22)24-8-7-20(23(27-24)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21-22,31H,10-11,13-18H2,1H3.
What are the key properties of 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one?
1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one has a molecular weight of 431.54 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-benzyl-5-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-2-pyridinyl]-4-methoxypyrrolidin-2-one is sourced from PubChem (CID 142054178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).