About 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol
6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol (PubChem CID 138492853) has the molecular formula C28H24N6O3
and a molecular weight of 492.54 g/mol. Its IUPAC name is 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol.
Molecular Properties
| Compound Name | 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol |
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| PubChem CID | 138492853 |
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| Molecular Formula | C28H24N6O3 |
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| Molecular Weight | 492.54 g/mol |
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| Exact Mass | 492.19 |
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| IUPAC Name | 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol |
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| SMILES | [N-]=[N+]=NCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1 |
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| InChI | InChI=1S/C28H24N6O3/c29-33-30-14-15-37-23-12-8-21(9-13-23)26-18-34-27(24(31-26)16-19-4-2-1-3-5-19)32-25(28(34)36)17-20-6-10-22(35)11-7-20/h1-13,18,35-36H,14-17H2 |
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| InChIKey | VKTRCTGACZWEDC-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 128.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.54 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol?
The IUPAC name of 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol (CID 138492853) is 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol.
What is the SMILES notation for 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol?
The canonical SMILES for 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol is [N-]=[N+]=NCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol?
The InChIKey is VKTRCTGACZWEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c29-33-30-14-15-37-23-12-8-21(9-13-23)26-18-34-27(24(31-26)16-19-4-2-1-3-5-19)32-25(28(34)36)17-20-6-10-22(35)11-7-20/h1-13,18,35-36H,14-17H2.
What are the key properties of 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol?
6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 492.54 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 138492853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).