3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C25H24N4O — CID 21350270

IUPAC3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(-c3ccnnc3)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C25H24N4O/c30-25(18-29-14-10-22(25)11-15-29)12-8-20-6-7-23(21-9-13-26-27-17-21)28-24(20)16-19-4-2-1-3-5-19/h1-7,9,13,17,22,30H,10-11,14-16,18H2
InChIKeyGRMISNKCYCPWPP-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.94
Rot. Bonds3

About 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 21350270) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID21350270
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(-c3ccnnc3)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C25H24N4O/c30-25(18-29-14-10-22(25)11-15-29)12-8-20-6-7-23(21-9-13-26-27-17-21)28-24(20)16-19-4-2-1-3-5-19/h1-7,9,13,17,22,30H,10-11,14-16,18H2
InChIKeyGRMISNKCYCPWPP-UHFFFAOYSA-N
XLogP2.94
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 21350270) is 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#Cc2ccc(-c3ccnnc3)nc2Cc2ccccc2)CN2CCC1CC2.
What is the InChIKey of 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is GRMISNKCYCPWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c30-25(18-29-14-10-22(25)11-15-29)12-8-20-6-7-23(21-9-13-26-27-17-21)28-24(20)16-19-4-2-1-3-5-19/h1-7,9,13,17,22,30H,10-11,14-16,18H2.
What are the key properties of 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 396.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzyl-6-pyridazin-4-yl-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 21350270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).