diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate

C32H34N2O6 — CID 101169334

IUPACdiethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
SMILESCCOC(=O)C12C(c3ccccc3)C=CN(C(C)=O)C1C1(C(=O)OCC)C(c3ccccc3)C=CN(C(C)=O)C21
InChIInChI=1S/C32H34N2O6/c1-5-39-29(37)31-25(23-13-9-7-10-14-23)17-19-33(21(3)35)27(31)32(30(38)40-6-2)26(24-15-11-8-12-16-24)18-20-34(22(4)36)28(31)32/h7-20,25-28H,5-6H2,1-4H3
InChIKeyWAAFZJATUTVJTP-UHFFFAOYSA-N
MW542.63 g/mol
LogP4.16
Rot. Bonds6

About diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate

diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate (PubChem CID 101169334) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
PubChem CID101169334
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Namediethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
SMILESCCOC(=O)C12C(c3ccccc3)C=CN(C(C)=O)C1C1(C(=O)OCC)C(c3ccccc3)C=CN(C(C)=O)C21
InChIInChI=1S/C32H34N2O6/c1-5-39-29(37)31-25(23-13-9-7-10-14-23)17-19-33(21(3)35)27(31)32(30(38)40-6-2)26(24-15-11-8-12-16-24)18-20-34(22(4)36)28(31)32/h7-20,25-28H,5-6H2,1-4H3
InChIKeyWAAFZJATUTVJTP-UHFFFAOYSA-N
XLogP4.16
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 10019591
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933

Frequently Asked Questions

What is the IUPAC name of diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate?
The IUPAC name of diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate (CID 101169334) is diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate.
What is the SMILES notation for diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate?
The canonical SMILES for diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate is CCOC(=O)C12C(c3ccccc3)C=CN(C(C)=O)C1C1(C(=O)OCC)C(c3ccccc3)C=CN(C(C)=O)C21.
What is the InChIKey of diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate?
The InChIKey is WAAFZJATUTVJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-5-39-29(37)31-25(23-13-9-7-10-14-23)17-19-33(21(3)35)27(31)32(30(38)40-6-2)26(24-15-11-8-12-16-24)18-20-34(22(4)36)28(31)32/h7-20,25-28H,5-6H2,1-4H3.
What are the key properties of diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate?
diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate has a molecular weight of 542.63 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate is sourced from PubChem (CID 101169334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).