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 |
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| PubChem CID | 160827657 |
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| Molecular Formula | C34H33N5O2 |
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| Molecular Weight | 543.67 g/mol |
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| Exact Mass | 543.26 |
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| IUPAC Name | 5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one |
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| SMILES | O=C(CCCCn1ccnc1)c1ccc2nc(N3CCC4(CC3)Cc3ccccc3O4)c(-c3ccccc3)nc2c1 |
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| 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 |
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| InChIKey | SGJWVBZKTWRZQX-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 73.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).