1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate

C23H22N2O2 — CID 10066972

IUPAC1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIInChI=1S/C23H22N2O2/c26-23(27-22-15-25-11-7-17(22)8-12-25)21-14-18(13-16-5-9-24-10-6-16)19-3-1-2-4-20(19)21/h1-6,9-10,13-14,17,22H,7-8,11-12,15H2/b18-13+
InChIKeyUSQJGTQEUASCDF-QGOAFFKASA-N
MW358.44 g/mol
LogP3.66
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate (PubChem CID 10066972) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate
PubChem CID10066972
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIInChI=1S/C23H22N2O2/c26-23(27-22-15-25-11-7-17(22)8-12-25)21-14-18(13-16-5-9-24-10-6-16)19-3-1-2-4-20(19)21/h1-6,9-10,13-14,17,22H,7-8,11-12,15H2/b18-13+
InChIKeyUSQJGTQEUASCDF-QGOAFFKASA-N
XLogP3.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate (CID 10066972) is 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate is O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccncc2)c2ccccc21.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate?
The InChIKey is USQJGTQEUASCDF-QGOAFFKASA-N. The full InChI is InChI=1S/C23H22N2O2/c26-23(27-22-15-25-11-7-17(22)8-12-25)21-14-18(13-16-5-9-24-10-6-16)19-3-1-2-4-20(19)21/h1-6,9-10,13-14,17,22H,7-8,11-12,15H2/b18-13+.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate is sourced from PubChem (CID 10066972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).