1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate

C16H19N3O2 — CID 25234348

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1n[nH]c2ccccc12
InChIInChI=1S/C16H19N3O2/c20-15(14-12-3-1-2-4-13(12)17-18-14)21-11-16-5-8-19(9-6-16)10-7-16/h1-4H,5-11H2,(H,17,18)
InChIKeyGFXKYBZVBAFFEB-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.21
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate (PubChem CID 25234348) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
PubChem CID25234348
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1n[nH]c2ccccc12
InChIInChI=1S/C16H19N3O2/c20-15(14-12-3-1-2-4-13(12)17-18-14)21-11-16-5-8-19(9-6-16)10-7-16/h1-4H,5-11H2,(H,17,18)
InChIKeyGFXKYBZVBAFFEB-UHFFFAOYSA-N
XLogP2.21
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate (CID 25234348) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate is O=C(OCC12CCN(CC1)CC2)c1n[nH]c2ccccc12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate?
The InChIKey is GFXKYBZVBAFFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15(14-12-3-1-2-4-13(12)17-18-14)21-11-16-5-8-19(9-6-16)10-7-16/h1-4H,5-11H2,(H,17,18).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 25234348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).