tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate

C34H38N2O8 — CID 10698855

IUPACtetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C1=CNC2C(C(=O)OCC)(C3NC=C(C(=O)OCC)[C@H](c4ccccc4)C23C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C34H38N2O8/c1-5-41-27(37)23-19-35-29-33(31(39)43-7-3,25(23)21-15-11-9-12-16-21)30-34(29,32(40)44-8-4)26(22-17-13-10-14-18-22)24(20-36-30)28(38)42-6-2/h9-20,25-26,29-30,35-36H,5-8H2,1-4H3/t25-,26+,29?,30?,33?,34?
InChIKeyYXPTZYKJUZUFOD-GHWWVECRSA-N
MW602.68 g/mol
LogP3.50
Rot. Bonds10

About tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate

tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate (PubChem CID 10698855) has the molecular formula C34H38N2O8 and a molecular weight of 602.68 g/mol. Its IUPAC name is tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
PubChem CID10698855
Molecular FormulaC34H38N2O8
Molecular Weight602.68 g/mol
Exact Mass602.26
IUPAC Nametetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C1=CNC2C(C(=O)OCC)(C3NC=C(C(=O)OCC)[C@H](c4ccccc4)C23C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C34H38N2O8/c1-5-41-27(37)23-19-35-29-33(31(39)43-7-3,25(23)21-15-11-9-12-16-21)30-34(29,32(40)44-8-4)26(22-17-13-10-14-18-22)24(20-36-30)28(38)42-6-2/h9-20,25-26,29-30,35-36H,5-8H2,1-4H3/t25-,26+,29?,30?,33?,34?
InChIKeyYXPTZYKJUZUFOD-GHWWVECRSA-N
XLogP3.50
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
CID 101479592
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate
CID 10713109
ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
CID 122224688
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818

Frequently Asked Questions

What is the IUPAC name of tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The IUPAC name of tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate (CID 10698855) is tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate.
What is the SMILES notation for tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The canonical SMILES for tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate is CCOC(=O)C1=CNC2C(C(=O)OCC)(C3NC=C(C(=O)OCC)[C@H](c4ccccc4)C23C(=O)OCC)[C@@H]1c1ccccc1.
What is the InChIKey of tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The InChIKey is YXPTZYKJUZUFOD-GHWWVECRSA-N. The full InChI is InChI=1S/C34H38N2O8/c1-5-41-27(37)23-19-35-29-33(31(39)43-7-3,25(23)21-15-11-9-12-16-21)30-34(29,32(40)44-8-4)26(22-17-13-10-14-18-22)24(20-36-30)28(38)42-6-2/h9-20,25-26,29-30,35-36H,5-8H2,1-4H3/t25-,26+,29?,30?,33?,34?.
What are the key properties of tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate has a molecular weight of 602.68 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate is sourced from PubChem (CID 10698855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).