9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid

C22H22N2O5 — CID 13435086

IUPAC9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
SMILESCCc1c(/C=C/c2cccc(OC)c2OC)nc2n(c1=O)C1CC1(C(=O)O)C=C2
InChIInChI=1S/C22H22N2O5/c1-4-14-15(9-8-13-6-5-7-16(28-2)19(13)29-3)23-18-10-11-22(21(26)27)12-17(22)24(18)20(14)25/h5-11,17H,4,12H2,1-3H3,(H,26,27)/b9-8+
InChIKeyBVKQXWYMYGFJTB-CMDGGOBGSA-N
MW394.43 g/mol
LogP3.04
Rot. Bonds6

About 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid

9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid (PubChem CID 13435086) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid.

Molecular Properties

Compound Name9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
PubChem CID13435086
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
SMILESCCc1c(/C=C/c2cccc(OC)c2OC)nc2n(c1=O)C1CC1(C(=O)O)C=C2
InChIInChI=1S/C22H22N2O5/c1-4-14-15(9-8-13-6-5-7-16(28-2)19(13)29-3)23-18-10-11-22(21(26)27)12-17(22)24(18)20(14)25/h5-11,17H,4,12H2,1-3H3,(H,26,27)/b9-8+
InChIKeyBVKQXWYMYGFJTB-CMDGGOBGSA-N
XLogP3.04
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
The IUPAC name of 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid (CID 13435086) is 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid.
What is the SMILES notation for 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
The canonical SMILES for 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid is CCc1c(/C=C/c2cccc(OC)c2OC)nc2n(c1=O)C1CC1(C(=O)O)C=C2.
What is the InChIKey of 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
The InChIKey is BVKQXWYMYGFJTB-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-14-15(9-8-13-6-5-7-16(28-2)19(13)29-3)23-18-10-11-22(21(26)27)12-17(22)24(18)20(14)25/h5-11,17H,4,12H2,1-3H3,(H,26,27)/b9-8+.
What are the key properties of 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid is sourced from PubChem (CID 13435086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).