9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate

C24H21NO7 — CID 10048593

IUPAC9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate
SMILESCCOC(=O)[C@]12C(=O)c3ccccc3[C@H](C(C(=O)OC)=C1C(=O)OC)N2c1ccccc1
InChIInChI=1S/C24H21NO7/c1-4-32-23(29)24-18(22(28)31-3)17(21(27)30-2)19(25(24)14-10-6-5-7-11-14)15-12-8-9-13-16(15)20(24)26/h5-13,19H,4H2,1-3H3/t19-,24-/m1/s1
InChIKeyQTFGWRURYFTARO-NTKDMRAZSA-N
MW435.43 g/mol
LogP2.39
Rot. Bonds5

About 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate

9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate (PubChem CID 10048593) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate.

Molecular Properties

Compound Name9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate
PubChem CID10048593
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate
SMILESCCOC(=O)[C@]12C(=O)c3ccccc3[C@H](C(C(=O)OC)=C1C(=O)OC)N2c1ccccc1
InChIInChI=1S/C24H21NO7/c1-4-32-23(29)24-18(22(28)31-3)17(21(27)30-2)19(25(24)14-10-6-5-7-11-14)15-12-8-9-13-16(15)20(24)26/h5-13,19H,4H2,1-3H3/t19-,24-/m1/s1
InChIKeyQTFGWRURYFTARO-NTKDMRAZSA-N
XLogP2.39
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate with MolForge

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Related Compounds

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CID 155936952
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CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
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CID 73212303
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CID 7103627
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diethyl 1,3-dimethyl-2-(2-phenylphenyl)cyclopentane-1,3-dicarboxylate
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diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate?
The IUPAC name of 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate (CID 10048593) is 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate.
What is the SMILES notation for 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate?
The canonical SMILES for 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate is CCOC(=O)[C@]12C(=O)c3ccccc3[C@H](C(C(=O)OC)=C1C(=O)OC)N2c1ccccc1.
What is the InChIKey of 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate?
The InChIKey is QTFGWRURYFTARO-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H21NO7/c1-4-32-23(29)24-18(22(28)31-3)17(21(27)30-2)19(25(24)14-10-6-5-7-11-14)15-12-8-9-13-16(15)20(24)26/h5-13,19H,4H2,1-3H3/t19-,24-/m1/s1.
What are the key properties of 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate?
9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate has a molecular weight of 435.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate is sourced from PubChem (CID 10048593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).