methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate

C24H17NO2 — CID 11046370

IUPACmethyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c3cccc1n32
InChIInChI=1S/C24H17NO2/c1-27-24(26)18-15-21-23(17-11-6-3-7-12-17)22(16-9-4-2-5-10-16)20-14-8-13-19(18)25(20)21/h2-15H,1H3
InChIKeyGHEDFKGEUSAWQC-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.65
Rot. Bonds3

About methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate

methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate (PubChem CID 11046370) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
PubChem CID11046370
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Namemethyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c3cccc1n32
InChIInChI=1S/C24H17NO2/c1-27-24(26)18-15-21-23(17-11-6-3-7-12-17)22(16-9-4-2-5-10-16)20-14-8-13-19(18)25(20)21/h2-15H,1H3
InChIKeyGHEDFKGEUSAWQC-UHFFFAOYSA-N
XLogP5.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
The IUPAC name of methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate (CID 11046370) is methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate.
What is the SMILES notation for methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
The canonical SMILES for methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c3cccc1n32.
What is the InChIKey of methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
The InChIKey is GHEDFKGEUSAWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c1-27-24(26)18-15-21-23(17-11-6-3-7-12-17)22(16-9-4-2-5-10-16)20-14-8-13-19(18)25(20)21/h2-15H,1H3.
What are the key properties of methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate is sourced from PubChem (CID 11046370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).