[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C29H30N2O3 — CID 3880463

About [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3880463) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 3880463
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(C(C)(C)C)cc1)CC2
• InChI: InChI=1S/C29H30N2O3/c1-5-16-30-25(32)18-34-28(33)26-22-8-6-7-9-24(22)31-27-20(12-15-23(26)27)17-19-10-13-21(14-11-19)29(2,3)4/h5-11,13-14,17H,1,12,15-16,18H2,2-4H3,(H,30,32)
• InChIKey: HQFJAWOCEJZDIJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3880463) is [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(C(C)(C)C)cc1)CC2.

What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is HQFJAWOCEJZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-5-16-30-25(32)18-34-28(33)26-22-8-6-7-9-24(22)31-27-20(12-15-23(26)27)17-19-10-13-21(14-11-19)29(2,3)4/h5-11,13-14,17H,1,12,15-16,18H2,2-4H3,(H,30,32).

What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3880463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).