diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate

C31H30N2O5 — CID 571461

IUPACdiethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate
SMILESCCOC(=O)C1C2CN(C(=O)c3ccccc3)C(c3ccccc3)(C(c3ccccc3)=N2)C1C(=O)OCC
InChIInChI=1S/C31H30N2O5/c1-3-37-29(35)25-24-20-33(28(34)22-16-10-6-11-17-22)31(23-18-12-7-13-19-23,26(25)30(36)38-4-2)27(32-24)21-14-8-5-9-15-21/h5-19,24-26H,3-4,20H2,1-2H3
InChIKeyYUURYANPWHAQDM-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.27
Rot. Bonds7

About diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate

diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate (PubChem CID 571461) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate
PubChem CID571461
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Namediethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate
SMILESCCOC(=O)C1C2CN(C(=O)c3ccccc3)C(c3ccccc3)(C(c3ccccc3)=N2)C1C(=O)OCC
InChIInChI=1S/C31H30N2O5/c1-3-37-29(35)25-24-20-33(28(34)22-16-10-6-11-17-22)31(23-18-12-7-13-19-23,26(25)30(36)38-4-2)27(32-24)21-14-8-5-9-15-21/h5-19,24-26H,3-4,20H2,1-2H3
InChIKeyYUURYANPWHAQDM-UHFFFAOYSA-N
XLogP4.27
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate?
The IUPAC name of diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate (CID 571461) is diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate.
What is the SMILES notation for diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate?
The canonical SMILES for diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate is CCOC(=O)C1C2CN(C(=O)c3ccccc3)C(c3ccccc3)(C(c3ccccc3)=N2)C1C(=O)OCC.
What is the InChIKey of diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate?
The InChIKey is YUURYANPWHAQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-3-37-29(35)25-24-20-33(28(34)22-16-10-6-11-17-22)31(23-18-12-7-13-19-23,26(25)30(36)38-4-2)27(32-24)21-14-8-5-9-15-21/h5-19,24-26H,3-4,20H2,1-2H3.
What are the key properties of diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate?
diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate has a molecular weight of 510.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate is sourced from PubChem (CID 571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).