trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate

C23H21NO7 — CID 74959554

IUPACtrimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)c3ccccc3C1N2c1ccc(OC)cc1
InChIInChI=1S/C23H21NO7/c1-28-14-11-9-13(10-12-14)24-19-15-7-5-6-8-16(15)23(24,22(27)31-4)18(21(26)30-3)17(19)20(25)29-2/h5-12,19H,1-4H3
InChIKeyKNTDEMWNBQAOAY-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.28
Rot. Bonds5

About trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate

trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate (PubChem CID 74959554) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate
PubChem CID74959554
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Nametrimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)c3ccccc3C1N2c1ccc(OC)cc1
InChIInChI=1S/C23H21NO7/c1-28-14-11-9-13(10-12-14)24-19-15-7-5-6-8-16(15)23(24,22(27)31-4)18(21(26)30-3)17(19)20(25)29-2/h5-12,19H,1-4H3
InChIKeyKNTDEMWNBQAOAY-UHFFFAOYSA-N
XLogP2.28
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate?
The IUPAC name of trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate (CID 74959554) is trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate.
What is the SMILES notation for trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate?
The canonical SMILES for trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=O)OC)c3ccccc3C1N2c1ccc(OC)cc1.
What is the InChIKey of trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate?
The InChIKey is KNTDEMWNBQAOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-28-14-11-9-13(10-12-14)24-19-15-7-5-6-8-16(15)23(24,22(27)31-4)18(21(26)30-3)17(19)20(25)29-2/h5-12,19H,1-4H3.
What are the key properties of trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate?
trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate has a molecular weight of 423.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate is sourced from PubChem (CID 74959554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).