[2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C25H20ClN3O3 — CID 16508104

About [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 16508104) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 16508104
• Molecular Formula: C25H20ClN3O3
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.12
• IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2
• InChI: InChI=1S/C25H20ClN3O3/c26-18-9-6-16(7-10-18)14-17-8-11-20-23(19-4-1-2-5-21(19)29-24(17)20)25(31)32-15-22(30)28-13-3-12-27/h1-2,4-7,9-10,14H,3,8,11,13,15H2,(H,28,30)/b17-14+
• InChIKey: BKMQTDBNTOWLLL-SAPNQHFASA-N
• XLogP: 4.56
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 16508104) is [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2.

What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is BKMQTDBNTOWLLL-SAPNQHFASA-N. The full InChI is InChI=1S/C25H20ClN3O3/c26-18-9-6-16(7-10-18)14-17-8-11-20-23(19-4-1-2-5-21(19)29-24(17)20)25(31)32-15-22(30)28-13-3-12-27/h1-2,4-7,9-10,14H,3,8,11,13,15H2,(H,28,30)/b17-14+.

What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 445.91 g/mol, XLogP of 4.56, 6 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] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 16508104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).