(4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

C19H21N3O2 — CID 10268119

IUPAC(4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESO=C(Oc1ccc(-c2ccncc2)cc1)N1CCN2CCC1CC2
InChIInChI=1S/C19H21N3O2/c23-19(22-14-13-21-11-7-17(22)8-12-21)24-18-3-1-15(2-4-18)16-5-9-20-10-6-16/h1-6,9-10,17H,7-8,11-14H2
InChIKeyGQJAORNCZVETMY-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.03
Rot. Bonds2

About (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

(4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 10268119) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Name(4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID10268119
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESO=C(Oc1ccc(-c2ccncc2)cc1)N1CCN2CCC1CC2
InChIInChI=1S/C19H21N3O2/c23-19(22-14-13-21-11-7-17(22)8-12-21)24-18-3-1-15(2-4-18)16-5-9-20-10-6-16/h1-6,9-10,17H,7-8,11-14H2
InChIKeyGQJAORNCZVETMY-UHFFFAOYSA-N
XLogP3.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 10268119) is (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is O=C(Oc1ccc(-c2ccncc2)cc1)N1CCN2CCC1CC2.
What is the InChIKey of (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is GQJAORNCZVETMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19(22-14-13-21-11-7-17(22)8-12-21)24-18-3-1-15(2-4-18)16-5-9-20-10-6-16/h1-6,9-10,17H,7-8,11-14H2.
What are the key properties of (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
(4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-4-ylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 10268119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).