(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

C26H29N3O3 — CID 59077815

IUPAC(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
SMILESC[C@H]1C(=O)N(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O
InChIInChI=1S/C26H29N3O3/c1-18-23(30)16-29(25(18)31)24-8-7-20(22(27-24)15-19-5-3-2-4-6-19)9-12-26(32)17-28-13-10-21(26)11-14-28/h2-8,18,21,23,30,32H,10-11,13-17H2,1H3/t18-,23-,26-/m1/s1
InChIKeyXPVZHDZBDLUVRZ-XZLZDHACSA-N
MW431.54 g/mol
LogP1.82
Rot. Bonds3

About (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

(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 (PubChem CID 59077815) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59077815
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(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
SMILESC[C@H]1C(=O)N(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O
InChIInChI=1S/C26H29N3O3/c1-18-23(30)16-29(25(18)31)24-8-7-20(22(27-24)15-19-5-3-2-4-6-19)9-12-26(32)17-28-13-10-21(26)11-14-28/h2-8,18,21,23,30,32H,10-11,13-17H2,1H3/t18-,23-,26-/m1/s1
InChIKeyXPVZHDZBDLUVRZ-XZLZDHACSA-N
XLogP1.82
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)N(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is XPVZHDZBDLUVRZ-XZLZDHACSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-23(30)16-29(25(18)31)24-8-7-20(22(27-24)15-19-5-3-2-4-6-19)9-12-26(32)17-28-13-10-21(26)11-14-28/h2-8,18,21,23,30,32H,10-11,13-17H2,1H3/t18-,23-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.54 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59077815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).