diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate

C24H23NO5 — CID 135064571

IUPACdiethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H]2c3ccccc3C(=O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C24H23NO5/c1-3-29-23(27)18-19(24(28)30-4-2)21-22(26)17-13-9-8-12-16(17)20(18)25(21)14-15-10-6-5-7-11-15/h5-13,20-21H,3-4,14H2,1-2H3/t20-,21-/m1/s1
InChIKeySICIKARSNOMKLP-NHCUHLMSSA-N
MW405.45 g/mol
LogP3.23
Rot. Bonds6

About diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate

diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate (PubChem CID 135064571) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
PubChem CID135064571
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namediethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H]2c3ccccc3C(=O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C24H23NO5/c1-3-29-23(27)18-19(24(28)30-4-2)21-22(26)17-13-9-8-12-16(17)20(18)25(21)14-15-10-6-5-7-11-15/h5-13,20-21H,3-4,14H2,1-2H3/t20-,21-/m1/s1
InChIKeySICIKARSNOMKLP-NHCUHLMSSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
The IUPAC name of diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate (CID 135064571) is diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate.
What is the SMILES notation for diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
The canonical SMILES for diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@H]2c3ccccc3C(=O)[C@@H]1N2Cc1ccccc1.
What is the InChIKey of diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
The InChIKey is SICIKARSNOMKLP-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H23NO5/c1-3-29-23(27)18-19(24(28)30-4-2)21-22(26)17-13-9-8-12-16(17)20(18)25(21)14-15-10-6-5-7-11-15/h5-13,20-21H,3-4,14H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,9R)-12-benzyl-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate is sourced from PubChem (CID 135064571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).