[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H28N2O4 — CID 26828571

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 26828571) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 26828571
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: CCCNC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC)cc1)CC2
• InChI: InChI=1S/C27H28N2O4/c1-4-15-28-26(30)17(2)33-27(31)24-21-7-5-6-8-23(21)29-25-19(11-14-22(24)25)16-18-9-12-20(32-3)13-10-18/h5-10,12-13,16-17H,4,11,14-15H2,1-3H3,(H,28,30)/b19-16+/t17-/m0/s1
• InChIKey: APLIKJBYXVHGFN-PJCCXHTNSA-N
• XLogP: 4.80
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 26828571) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

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

What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is APLIKJBYXVHGFN-PJCCXHTNSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-4-15-28-26(30)17(2)33-27(31)24-21-7-5-6-8-23(21)29-25-19(11-14-22(24)25)16-18-9-12-20(32-3)13-10-18/h5-10,12-13,16-17H,4,11,14-15H2,1-3H3,(H,28,30)/b19-16+/t17-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 26828571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).