tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate

C46H46N2O8 — CID 73212303

IUPACtetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C12C(c3ccccc3)C3(C(=O)OCC)C4N(c5ccccc5)C1C1(C(=O)OCC)C(c5ccccc5)C4(C(=O)OCC)C3N(c3ccccc3)C21
InChIInChI=1S/C46H46N2O8/c1-5-53-39(49)43-33(29-21-13-9-14-22-29)44(40(50)54-6-2)37-46(42(52)56-8-4)34(30-23-15-10-16-24-30)45(41(51)55-7-3,35(43)47(37)31-25-17-11-18-26-31)36(43)48(38(44)46)32-27-19-12-20-28-32/h9-28,33-38H,5-8H2,1-4H3
InChIKeyQMRDVRMJEIIONX-UHFFFAOYSA-N
MW754.88 g/mol
LogP6.31
Rot. Bonds12

About tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate

tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate (PubChem CID 73212303) has the molecular formula C46H46N2O8 and a molecular weight of 754.88 g/mol. Its IUPAC name is tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
PubChem CID73212303
Molecular FormulaC46H46N2O8
Molecular Weight754.88 g/mol
Exact Mass754.33
IUPAC Nametetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C12C(c3ccccc3)C3(C(=O)OCC)C4N(c5ccccc5)C1C1(C(=O)OCC)C(c5ccccc5)C4(C(=O)OCC)C3N(c3ccccc3)C21
InChIInChI=1S/C46H46N2O8/c1-5-53-39(49)43-33(29-21-13-9-14-22-29)44(40(50)54-6-2)37-46(42(52)56-8-4)34(30-23-15-10-16-24-30)45(41(51)55-7-3,35(43)47(37)31-25-17-11-18-26-31)36(43)48(38(44)46)32-27-19-12-20-28-32/h9-28,33-38H,5-8H2,1-4H3
InChIKeyQMRDVRMJEIIONX-UHFFFAOYSA-N
XLogP6.31
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
CID 101169334
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl 6-methyl-1,2,3,4-tetraphenyl-2,4-dihydropyrimidine-5-carboxylate
CID 45064251
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415

Frequently Asked Questions

What is the IUPAC name of tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
The IUPAC name of 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) is tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate.
What is the SMILES notation for tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
The canonical SMILES for tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate is CCOC(=O)C12C(c3ccccc3)C3(C(=O)OCC)C4N(c5ccccc5)C1C1(C(=O)OCC)C(c5ccccc5)C4(C(=O)OCC)C3N(c3ccccc3)C21.
What is the InChIKey of tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
The InChIKey is QMRDVRMJEIIONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2O8/c1-5-53-39(49)43-33(29-21-13-9-14-22-29)44(40(50)54-6-2)37-46(42(52)56-8-4)34(30-23-15-10-16-24-30)45(41(51)55-7-3,35(43)47(37)31-25-17-11-18-26-31)36(43)48(38(44)46)32-27-19-12-20-28-32/h9-28,33-38H,5-8H2,1-4H3.
What are the key properties of tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate has a molecular weight of 754.88 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate is sourced from PubChem (CID 73212303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).