2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole

C28H28N2O — CID 67720778

IUPAC2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole
SMILESC(COc1ccc2c3ccccc3n(Cc3ccccc3)c2c1)=C1CN2CCC1CC2
InChIInChI=1S/C28H28N2O/c1-2-6-21(7-3-1)19-30-27-9-5-4-8-25(27)26-11-10-24(18-28(26)30)31-17-14-23-20-29-15-12-22(23)13-16-29/h1-11,14,18,22H,12-13,15-17,19-20H2
InChIKeyKUQGCJSYDLTKGI-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.87
Rot. Bonds5

About 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole

2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole (PubChem CID 67720778) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole.

Molecular Properties

Compound Name2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole
PubChem CID67720778
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole
SMILESC(COc1ccc2c3ccccc3n(Cc3ccccc3)c2c1)=C1CN2CCC1CC2
InChIInChI=1S/C28H28N2O/c1-2-6-21(7-3-1)19-30-27-9-5-4-8-25(27)26-11-10-24(18-28(26)30)31-17-14-23-20-29-15-12-22(23)13-16-29/h1-11,14,18,22H,12-13,15-17,19-20H2
InChIKeyKUQGCJSYDLTKGI-UHFFFAOYSA-N
XLogP5.87
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole?
The IUPAC name of 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole (CID 67720778) is 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole.
What is the SMILES notation for 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole?
The canonical SMILES for 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole is C(COc1ccc2c3ccccc3n(Cc3ccccc3)c2c1)=C1CN2CCC1CC2.
What is the InChIKey of 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole?
The InChIKey is KUQGCJSYDLTKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-2-6-21(7-3-1)19-30-27-9-5-4-8-25(27)26-11-10-24(18-28(26)30)31-17-14-23-20-29-15-12-22(23)13-16-29/h1-11,14,18,22H,12-13,15-17,19-20H2.
What are the key properties of 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole?
2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole has a molecular weight of 408.55 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethoxy]-9-benzylcarbazole is sourced from PubChem (CID 67720778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).