[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

C24H29N3O3 — CID 9321232

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1
InChIInChI=1S/C24H29N3O3/c1-4-24(2,3)16-10-11-20-18(14-16)22(17-8-5-6-9-19(17)27-20)23(29)30-15-21(28)26-13-7-12-25/h5-6,8-9,16H,4,7,10-11,13-15H2,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyWWGWBXBRCKQOQX-INIZCTEOSA-N
MW407.51 g/mol
LogP3.96
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 9321232) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID9321232
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1
InChIInChI=1S/C24H29N3O3/c1-4-24(2,3)16-10-11-20-18(14-16)22(17-8-5-6-9-19(17)27-20)23(29)30-15-21(28)26-13-7-12-25/h5-6,8-9,16H,4,7,10-11,13-15H2,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyWWGWBXBRCKQOQX-INIZCTEOSA-N
XLogP3.96
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9321226
[2-oxo-2-(propylamino)ethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7854839
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5102129
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5094196
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23882177
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 5004878
[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23885724
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
[2-(3-methylbutylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599494

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 9321232) is [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is WWGWBXBRCKQOQX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-24(2,3)16-10-11-20-18(14-16)22(17-8-5-6-9-19(17)27-20)23(29)30-15-21(28)26-13-7-12-25/h5-6,8-9,16H,4,7,10-11,13-15H2,1-3H3,(H,26,28)/t16-/m0/s1.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 9321232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).