(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid

C23H22N2O5 — CID 70490785

IUPAC(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid
SMILESCOc1cccc(/C=C2\CCCc3c2nc2n(c3=O)C3CC3(C(=O)O)C=C2)c1OC
InChIInChI=1S/C23H22N2O5/c1-29-16-8-4-6-14(20(16)30-2)11-13-5-3-7-15-19(13)24-18-9-10-23(22(27)28)12-17(23)25(18)21(15)26/h4,6,8-11,17H,3,5,7,12H2,1-2H3,(H,27,28)/b13-11+
InChIKeyFDJGREFLACYMLE-ACCUITESSA-N
MW406.44 g/mol
LogP3.18
Rot. Bonds4

About (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid

(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid (PubChem CID 70490785) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid
PubChem CID70490785
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid
SMILESCOc1cccc(/C=C2\CCCc3c2nc2n(c3=O)C3CC3(C(=O)O)C=C2)c1OC
InChIInChI=1S/C23H22N2O5/c1-29-16-8-4-6-14(20(16)30-2)11-13-5-3-7-15-19(13)24-18-9-10-23(22(27)28)12-17(23)25(18)21(15)26/h4,6,8-11,17H,3,5,7,12H2,1-2H3,(H,27,28)/b13-11+
InChIKeyFDJGREFLACYMLE-ACCUITESSA-N
XLogP3.18
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid with MolForge

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Related Compounds

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
9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
CID 70545286
4-[(2,3-dimethoxyphenyl)methylidene]-8-methyl-2,3-dihydro-1H-pyrido[2,1-b]quinazolin-11-one
CID 56607096
4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid
CID 56634449
methyl 4-[(2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylate
CID 151991831
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139314
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
2-cyclopentyl-5-[(2,3-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 3709426
6-[(2-methoxyphenyl)methylidene]-2-oxo-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
CID 56631792
(4E)-4-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6524431
2-[(2,3-dimethoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 750782
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid?
The IUPAC name of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid (CID 70490785) is (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid.
What is the SMILES notation for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid?
The canonical SMILES for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid is COc1cccc(/C=C2\CCCc3c2nc2n(c3=O)C3CC3(C(=O)O)C=C2)c1OC.
What is the InChIKey of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid?
The InChIKey is FDJGREFLACYMLE-ACCUITESSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-16-8-4-6-14(20(16)30-2)11-13-5-3-7-15-19(13)24-18-9-10-23(22(27)28)12-17(23)25(18)21(15)26/h4,6,8-11,17H,3,5,7,12H2,1-2H3,(H,27,28)/b13-11+.
What are the key properties of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid?
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid is sourced from PubChem (CID 70490785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).