1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate

C23H23NO2 — CID 6916132

IUPAC1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C23H23NO2/c25-23(26-21-15-24-13-11-18(21)12-14-24)22-19-7-3-1-5-16(19)9-10-17-6-2-4-8-20(17)22/h1-10,18,21-22H,11-15H2
InChIKeyNFBVRKWTFKIBOD-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.94
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate

1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate (PubChem CID 6916132) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate
PubChem CID6916132
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C23H23NO2/c25-23(26-21-15-24-13-11-18(21)12-14-24)22-19-7-3-1-5-16(19)9-10-17-6-2-4-8-20(17)22/h1-10,18,21-22H,11-15H2
InChIKeyNFBVRKWTFKIBOD-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate (CID 6916132) is 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate is O=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate?
The InChIKey is NFBVRKWTFKIBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c25-23(26-21-15-24-13-11-18(21)12-14-24)22-19-7-3-1-5-16(19)9-10-17-6-2-4-8-20(17)22/h1-10,18,21-22H,11-15H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate is sourced from PubChem (CID 6916132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).