diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C24H25NO4 — CID 56589007

IUPACdiethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(c3ccccc3)c3ccccc3C1(C)N2C
InChIInChI=1S/C24H25NO4/c1-5-28-21(26)19-20(22(27)29-6-2)24(16-12-8-7-9-13-16)18-15-11-10-14-17(18)23(19,3)25(24)4/h7-15H,5-6H2,1-4H3
InChIKeyPAUMODLKALGKHY-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.53
Rot. Bonds5

About diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 56589007) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID56589007
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namediethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(c3ccccc3)c3ccccc3C1(C)N2C
InChIInChI=1S/C24H25NO4/c1-5-28-21(26)19-20(22(27)29-6-2)24(16-12-8-7-9-13-16)18-15-11-10-14-17(18)23(19,3)25(24)4/h7-15H,5-6H2,1-4H3
InChIKeyPAUMODLKALGKHY-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 56589007) is diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(c3ccccc3)c3ccccc3C1(C)N2C.
What is the InChIKey of diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is PAUMODLKALGKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-5-28-21(26)19-20(22(27)29-6-2)24(16-12-8-7-9-13-16)18-15-11-10-14-17(18)23(19,3)25(24)4/h7-15H,5-6H2,1-4H3.
What are the key properties of diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 56589007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).