5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one

C34H33N5O2 — CID 160827657

About 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one

5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one (PubChem CID 160827657) has the molecular formula C34H33N5O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one.

Molecular Properties

• Compound Name: 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one
• PubChem CID: 160827657
• Molecular Formula: C34H33N5O2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.26
• IUPAC Name: 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one
• SMILES: O=C(CCCCn1ccnc1)c1ccc2nc(N3CCC4(CC3)Cc3ccccc3O4)c(-c3ccccc3)nc2c1
• InChI: InChI=1S/C34H33N5O2/c40-30(11-6-7-18-38-21-17-35-24-38)26-13-14-28-29(22-26)36-32(25-8-2-1-3-9-25)33(37-28)39-19-15-34(16-20-39)23-27-10-4-5-12-31(27)41-34/h1-5,8-10,12-14,17,21-22,24H,6-7,11,15-16,18-20,23H2
• InChIKey: SGJWVBZKTWRZQX-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one?

The IUPAC name of 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one (CID 160827657) is 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one.

What is the SMILES notation for 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one?

The canonical SMILES for 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one is O=C(CCCCn1ccnc1)c1ccc2nc(N3CCC4(CC3)Cc3ccccc3O4)c(-c3ccccc3)nc2c1.

What is the InChIKey of 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one?

The InChIKey is SGJWVBZKTWRZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2/c40-30(11-6-7-18-38-21-17-35-24-38)26-13-14-28-29(22-26)36-32(25-8-2-1-3-9-25)33(37-28)39-19-15-34(16-20-39)23-27-10-4-5-12-31(27)41-34/h1-5,8-10,12-14,17,21-22,24H,6-7,11,15-16,18-20,23H2.

What are the key properties of 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one?

5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one has a molecular weight of 543.67 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one is sourced from PubChem (CID 160827657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).