[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

C21H23N7O2 — CID 86305853

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2CC3COc2cccnn2)n1
InChIInChI=1S/C21H23N7O2/c1-14-4-7-18(28-23-9-10-24-28)20(25-14)21(29)27-12-15-5-6-17(27)11-16(15)13-30-19-3-2-8-22-26-19/h2-4,7-10,15-17H,5-6,11-13H2,1H3
InChIKeyHFAFKIOMPBXWBC-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.08
Rot. Bonds5

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 86305853) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID86305853
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2CC3COc2cccnn2)n1
InChIInChI=1S/C21H23N7O2/c1-14-4-7-18(28-23-9-10-24-28)20(25-14)21(29)27-12-15-5-6-17(27)11-16(15)13-30-19-3-2-8-22-26-19/h2-4,7-10,15-17H,5-6,11-13H2,1H3
InChIKeyHFAFKIOMPBXWBC-UHFFFAOYSA-N
XLogP2.08
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone with MolForge

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Related Compounds

[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 86305512
[5-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
CID 86305263
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyrimidin-4-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412989
[5-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86305752
[2-[(2-methylpyrazol-3-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 90412154
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 162542859
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159408205
(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412011
(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305852
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305710
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 57414619
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 57414754

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 86305853) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2CC3COc2cccnn2)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is HFAFKIOMPBXWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-14-4-7-18(28-23-9-10-24-28)20(25-14)21(29)27-12-15-5-6-17(27)11-16(15)13-30-19-3-2-8-22-26-19/h2-4,7-10,15-17H,5-6,11-13H2,1H3.
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 405.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 86305853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).