5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

C28H30IN6O- — CID 163821028

About 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 163821028) has the molecular formula C28H30IN6O- and a molecular weight of 593.49 g/mol. Its IUPAC name is 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 163821028
• Molecular Formula: C28H30IN6O-
• Molecular Weight: 593.49 g/mol
• Exact Mass: 593.15
• IUPAC Name: 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2cc(-c3cnc(Nc4ccc([I-]N5CCCCCCCC5)cc4)c4nccn34)ccc21
• InChI: InChI=1S/C28H30IN6O/c36-28-24-12-7-20(17-21(24)18-32-28)25-19-31-26(27-30-13-16-35(25)27)33-23-10-8-22(9-11-23)29-34-14-5-3-1-2-4-6-15-34/h7-13,16-17,19H,1-6,14-15,18H2,(H,31,33)(H,32,36)/q-1
• InChIKey: PILIHOUTKZLLMR-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (CID 163821028) is 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(-c3cnc(Nc4ccc([I-]N5CCCCCCCC5)cc4)c4nccn34)ccc21.

What is the InChIKey of 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is PILIHOUTKZLLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30IN6O/c36-28-24-12-7-20(17-21(24)18-32-28)25-19-31-26(27-30-13-16-35(25)27)33-23-10-8-22(9-11-23)29-34-14-5-3-1-2-4-6-15-34/h7-13,16-17,19H,1-6,14-15,18H2,(H,31,33)(H,32,36)/q-1.

What are the key properties of 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 593.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[4-(azonan-1-yliodanuidyl)anilino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 163821028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).