[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C34H31N3O3 — CID 25337835

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 25337835) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 25337835
• Molecular Formula: C34H31N3O3
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.24
• IUPAC Name: [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CC2)C(=O)Nc1ccccc1C#N
• InChI: InChI=1S/C34H31N3O3/c1-21(32(38)37-28-11-7-5-9-24(28)20-35)40-33(39)30-26-10-6-8-12-29(26)36-31-23(15-18-27(30)31)19-22-13-16-25(17-14-22)34(2,3)4/h5-14,16-17,19,21H,15,18H2,1-4H3,(H,37,38)/b23-19+/t21-/m0/s1
• InChIKey: DMWCAEYDZILYJQ-VWXXCCROSA-N
• XLogP: 7.07
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 25337835) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CC2)C(=O)Nc1ccccc1C#N.

What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is DMWCAEYDZILYJQ-VWXXCCROSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-21(32(38)37-28-11-7-5-9-24(28)20-35)40-33(39)30-26-10-6-8-12-29(26)36-31-23(15-18-27(30)31)19-22-13-16-25(17-14-22)34(2,3)4/h5-14,16-17,19,21H,15,18H2,1-4H3,(H,37,38)/b23-19+/t21-/m0/s1.

What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 25337835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).