diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate

C28H32N2O6 — CID 101079627

IUPACdiethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate
SMILESCCOC(=O)C1C2CN(C(C)=O)C(c3ccccc3)(C1C(=O)OCC)C(c1ccccc1)N2C(C)=O
InChIInChI=1S/C28H32N2O6/c1-5-35-26(33)23-22-17-29(18(3)31)28(21-15-11-8-12-16-21,24(23)27(34)36-6-2)25(30(22)19(4)32)20-13-9-7-10-14-20/h7-16,22-25H,5-6,17H2,1-4H3
InChIKeyPTJVCKKGBJMKAC-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.07
Rot. Bonds6

About diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate

diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate (PubChem CID 101079627) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate
PubChem CID101079627
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Namediethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate
SMILESCCOC(=O)C1C2CN(C(C)=O)C(c3ccccc3)(C1C(=O)OCC)C(c1ccccc1)N2C(C)=O
InChIInChI=1S/C28H32N2O6/c1-5-35-26(33)23-22-17-29(18(3)31)28(21-15-11-8-12-16-21,24(23)27(34)36-6-2)25(30(22)19(4)32)20-13-9-7-10-14-20/h7-16,22-25H,5-6,17H2,1-4H3
InChIKeyPTJVCKKGBJMKAC-UHFFFAOYSA-N
XLogP3.07
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate with MolForge

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Related Compounds

trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate
CID 102389050
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
diethyl 5-hydroxy-1,6-dimethyl-5-phenylpiperidine-3,4-dicarboxylate
CID 75011540
diethyl 5-benzoyl-3,4-diphenyl-2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate
CID 571461
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 118991717
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate?
The IUPAC name of diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate (CID 101079627) is diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate.
What is the SMILES notation for diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate?
The canonical SMILES for diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate is CCOC(=O)C1C2CN(C(C)=O)C(c3ccccc3)(C1C(=O)OCC)C(c1ccccc1)N2C(C)=O.
What is the InChIKey of diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate?
The InChIKey is PTJVCKKGBJMKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-5-35-26(33)23-22-17-29(18(3)31)28(21-15-11-8-12-16-21,24(23)27(34)36-6-2)25(30(22)19(4)32)20-13-9-7-10-14-20/h7-16,22-25H,5-6,17H2,1-4H3.
What are the key properties of diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate?
diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate has a molecular weight of 492.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate is sourced from PubChem (CID 101079627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).