1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide

C17H24N4O2 — CID 68538605

IUPAC1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide
SMILESCOc1ccc2cnn(CC3CN4CCC3CC4)c2c1.NC=O
InChIInChI=1S/C16H21N3O.CH3NO/c1-20-15-3-2-13-9-17-19(16(13)8-15)11-14-10-18-6-4-12(14)5-7-18;2-1-3/h2-3,8-9,12,14H,4-7,10-11H2,1H3;1H,(H2,2,3)
InChIKeyXNEKZWCLWJFERT-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.49
Rot. Bonds3

About 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide

1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide (PubChem CID 68538605) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide
PubChem CID68538605
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide
SMILESCOc1ccc2cnn(CC3CN4CCC3CC4)c2c1.NC=O
InChIInChI=1S/C16H21N3O.CH3NO/c1-20-15-3-2-13-9-17-19(16(13)8-15)11-14-10-18-6-4-12(14)5-7-18;2-1-3/h2-3,8-9,12,14H,4-7,10-11H2,1H3;1H,(H2,2,3)
InChIKeyXNEKZWCLWJFERT-UHFFFAOYSA-N
XLogP1.49
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide (CID 68538605) is 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide is COc1ccc2cnn(CC3CN4CCC3CC4)c2c1.NC=O.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide?
The InChIKey is XNEKZWCLWJFERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.CH3NO/c1-20-15-3-2-13-9-17-19(16(13)8-15)11-14-10-18-6-4-12(14)5-7-18;2-1-3/h2-3,8-9,12,14H,4-7,10-11H2,1H3;1H,(H2,2,3).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide?
1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide has a molecular weight of 316.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-6-methoxyindazole;formamide is sourced from PubChem (CID 68538605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).