(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C26H26N2O6 — CID 5157938

IUPAC(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1cc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6/c1-31-20-12-15(13-21(32-2)25(20)33-3)11-16-7-6-9-18-23(26(30)34-14-22(27)29)17-8-4-5-10-19(17)28-24(16)18/h4-5,8,10-13H,6-7,9,14H2,1-3H3,(H2,27,29)
InChIKeyNGBAVAIKNSIJBN-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.78
Rot. Bonds7

About (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5157938) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID5157938
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1cc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6/c1-31-20-12-15(13-21(32-2)25(20)33-3)11-16-7-6-9-18-23(26(30)34-14-22(27)29)17-8-4-5-10-19(17)28-24(16)18/h4-5,8,10-13H,6-7,9,14H2,1-3H3,(H2,27,29)
InChIKeyNGBAVAIKNSIJBN-UHFFFAOYSA-N
XLogP3.78
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (4E)-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 16538021
[2-(methylamino)-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5162877
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409473
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409088
[2-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinyl]-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 71953650
[2-(cyclopropylamino)-2-oxoethyl] (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6018077
cyanomethyl (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6535732
(2-oxo-2-piperidin-1-ylethyl) (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6520004
(5-acetyl-2-methoxyphenyl)methyl (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409468
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 84582750
[2-(ethylamino)-2-oxoethyl] (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6213329
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 135591214

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 5157938) is (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is COc1cc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc(OC)c1OC.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is NGBAVAIKNSIJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-31-20-12-15(13-21(32-2)25(20)33-3)11-16-7-6-9-18-23(26(30)34-14-22(27)29)17-8-4-5-10-19(17)28-24(16)18/h4-5,8,10-13H,6-7,9,14H2,1-3H3,(H2,27,29).
What are the key properties of (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5157938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).