1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid

C17H21N3O5 — CID 11695936

IUPAC1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
SMILESCOc1ccc2[nH]nc(C(=O)OC3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C16H19N3O3.CH2O2/c1-21-11-2-3-13-12(8-11)15(18-17-13)16(20)22-14-9-19-6-4-10(14)5-7-19;2-1-3/h2-3,8,10,14H,4-7,9H2,1H3,(H,17,18);1H,(H,2,3)
InChIKeyYAKMMWFZOKUOMP-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.52
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid

1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid (PubChem CID 11695936) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
PubChem CID11695936
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
SMILESCOc1ccc2[nH]nc(C(=O)OC3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C16H19N3O3.CH2O2/c1-21-11-2-3-13-12(8-11)15(18-17-13)16(20)22-14-9-19-6-4-10(14)5-7-19;2-1-3/h2-3,8,10,14H,4-7,9H2,1H3,(H,17,18);1H,(H,2,3)
InChIKeyYAKMMWFZOKUOMP-UHFFFAOYSA-N
XLogP1.52
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid (CID 11695936) is 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid is COc1ccc2[nH]nc(C(=O)OC3CN4CCC3CC4)c2c1.O=CO.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid?
The InChIKey is YAKMMWFZOKUOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3.CH2O2/c1-21-11-2-3-13-12(8-11)15(18-17-13)16(20)22-14-9-19-6-4-10(14)5-7-19;2-1-3/h2-3,8,10,14H,4-7,9H2,1H3,(H,17,18);1H,(H,2,3).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid?
1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid has a molecular weight of 347.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid is sourced from PubChem (CID 11695936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).