[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H25N3O3 — CID 35716259

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 35716259) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 35716259
• Molecular Formula: C27H25N3O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.19
• IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)CCC#N)cc1
• InChI: InChI=1S/C27H25N3O3/c1-18-8-10-19(11-9-18)16-20-12-13-22-25(21-6-3-4-7-23(21)29-26(20)22)27(32)33-17-24(31)30(2)15-5-14-28/h3-4,6-11,16H,5,12-13,15,17H2,1-2H3/b20-16+
• InChIKey: OZXHCJOWTBGCOR-CAPFRKAQSA-N
• XLogP: 4.56
• TPSA: 83.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 35716259) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

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

The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)CCC#N)cc1.

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

The InChIKey is OZXHCJOWTBGCOR-CAPFRKAQSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-8-10-19(11-9-18)16-20-12-13-22-25(21-6-3-4-7-23(21)29-26(20)22)27(32)33-17-24(31)30(2)15-5-14-28/h3-4,6-11,16H,5,12-13,15,17H2,1-2H3/b20-16+.

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

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 35716259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).