[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C32H25ClFN3O3 — CID 6288483

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6288483) has the molecular formula C32H25ClFN3O3 and a molecular weight of 554.02 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 6288483
• Molecular Formula: C32H25ClFN3O3
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.16
• IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: Cc1ccc(N(CCC#N)C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)cc1
• InChI: InChI=1S/C32H25ClFN3O3/c1-20-10-13-22(14-11-20)37(17-5-16-35)29(38)19-40-32(39)30-23-6-2-3-9-28(23)36-31-21(12-15-24(30)31)18-25-26(33)7-4-8-27(25)34/h2-4,6-11,13-14,18H,5,12,15,17,19H2,1H3/b21-18+
• InChIKey: AKDNEFRVSNUAHH-DYTRJAOYSA-N
• XLogP: 6.93
• TPSA: 83.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6288483) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)cc1.

What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is AKDNEFRVSNUAHH-DYTRJAOYSA-N. The full InChI is InChI=1S/C32H25ClFN3O3/c1-20-10-13-22(14-11-20)37(17-5-16-35)29(38)19-40-32(39)30-23-6-2-3-9-28(23)36-31-21(12-15-24(30)31)18-25-26(33)7-4-8-27(25)34/h2-4,6-11,13-14,18H,5,12,15,17,19H2,1H3/b21-18+.

What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 554.02 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6288483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).