[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C26H24N2O4 — CID 136861517

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 136861517) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 136861517
• Molecular Formula: C26H24N2O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.17
• IUPAC Name: [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: C=CCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
• InChI: InChI=1S/C26H24N2O4/c1-3-14-27-25(30)16(2)32-26(31)23-20-6-4-5-7-22(20)28-24-18(10-13-21(23)24)15-17-8-11-19(29)12-9-17/h3-9,11-12,15-16,29H,1,10,13-14H2,2H3,(H,27,30)/b18-15+/t16-/m1/s1
• InChIKey: FREPMSFXIZKXAN-YWJBVVMDSA-N
• XLogP: 4.27
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
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 [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 136861517) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2.

What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is FREPMSFXIZKXAN-YWJBVVMDSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-14-27-25(30)16(2)32-26(31)23-20-6-4-5-7-22(20)28-24-18(10-13-21(23)24)15-17-8-11-19(29)12-9-17/h3-9,11-12,15-16,29H,1,10,13-14H2,2H3,(H,27,30)/b18-15+/t16-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 136861517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).