[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H28N2O4 — CID 6184108

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6184108) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 6184108
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NCCC1=CCCCC1
• InChI: InChI=1S/C28H28N2O4/c31-25(29-15-14-19-7-2-1-3-8-19)18-34-28(32)26-22-10-4-5-11-24(22)30-27-20(12-13-23(26)27)17-21-9-6-16-33-21/h4-7,9-11,16-17H,1-3,8,12-15,18H2,(H,29,31)/b20-17+
• InChIKey: FDQNSKPQADXXMU-LVZFUZTISA-N
• XLogP: 5.48
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6184108) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NCCC1=CCCCC1.

What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is FDQNSKPQADXXMU-LVZFUZTISA-N. The full InChI is InChI=1S/C28H28N2O4/c31-25(29-15-14-19-7-2-1-3-8-19)18-34-28(32)26-22-10-4-5-11-24(22)30-27-20(12-13-23(26)27)17-21-9-6-16-33-21/h4-7,9-11,16-17H,1-3,8,12-15,18H2,(H,29,31)/b20-17+.

What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6184108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).