ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride

C26H32ClNO2 — CID 12880746

IUPACethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2C(CC)=CC1N(Cc1ccccc1)C2Cc1ccccc1.Cl
InChIInChI=1S/C26H31NO2.ClH/c1-3-21-16-25-23(26(28)29-4-2)17-22(21)24(15-19-11-7-5-8-12-19)27(25)18-20-13-9-6-10-14-20;/h5-14,16,22-25H,3-4,15,17-18H2,1-2H3;1H
InChIKeyGDVRXFNBONVHAE-UHFFFAOYSA-N
MW426.00 g/mol
LogP5.44
Rot. Bonds7

About ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride

ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride (PubChem CID 12880746) has the molecular formula C26H32ClNO2 and a molecular weight of 426.00 g/mol. Its IUPAC name is ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride
PubChem CID12880746
Molecular FormulaC26H32ClNO2
Molecular Weight426.00 g/mol
Exact Mass425.21
IUPAC Nameethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2C(CC)=CC1N(Cc1ccccc1)C2Cc1ccccc1.Cl
InChIInChI=1S/C26H31NO2.ClH/c1-3-21-16-25-23(26(28)29-4-2)17-22(21)24(15-19-11-7-5-8-12-19)27(25)18-20-13-9-6-10-14-20;/h5-14,16,22-25H,3-4,15,17-18H2,1-2H3;1H
InChIKeyGDVRXFNBONVHAE-UHFFFAOYSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.44
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 ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride?
The IUPAC name of ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride (CID 12880746) is ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride is CCOC(=O)C1CC2C(CC)=CC1N(Cc1ccccc1)C2Cc1ccccc1.Cl.
What is the InChIKey of ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride?
The InChIKey is GDVRXFNBONVHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2.ClH/c1-3-21-16-25-23(26(28)29-4-2)17-22(21)24(15-19-11-7-5-8-12-19)27(25)18-20-13-9-6-10-14-20;/h5-14,16,22-25H,3-4,15,17-18H2,1-2H3;1H.
What are the key properties of ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride?
ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride has a molecular weight of 426.00 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibenzyl-8-ethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride is sourced from PubChem (CID 12880746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).