About [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate
[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate (PubChem CID 10305148) has the molecular formula C39H41N3O7
and a molecular weight of 663.77 g/mol. Its IUPAC name is [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate.
Molecular Properties
| Compound Name | [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate |
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| PubChem CID | 10305148 |
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| Molecular Formula | C39H41N3O7 |
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| Molecular Weight | 663.77 g/mol |
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| Exact Mass | 663.29 |
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| IUPAC Name | [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate |
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| SMILES | CCCC(=O)OCOc1c(Cc2ccc(OC(=O)CCC)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(OC(=O)CCC)cc3)cn12 |
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| InChI | InChI=1S/C39H41N3O7/c1-4-10-35(43)46-26-47-39-33(24-28-15-19-30(20-16-28)48-36(44)11-5-2)41-38-32(23-27-13-8-7-9-14-27)40-34(25-42(38)39)29-17-21-31(22-18-29)49-37(45)12-6-3/h7-9,13-22,25H,4-6,10-12,23-24,26H2,1-3H3 |
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| InChIKey | YQAKRGVNRDIQKX-UHFFFAOYSA-N |
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| XLogP | 7.67 |
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| TPSA | 118.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 663.77 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
The IUPAC name of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate (CID 10305148) is [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate.
What is the SMILES notation for [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
The canonical SMILES for [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate is CCCC(=O)OCOc1c(Cc2ccc(OC(=O)CCC)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(OC(=O)CCC)cc3)cn12.
What is the InChIKey of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
The InChIKey is YQAKRGVNRDIQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O7/c1-4-10-35(43)46-26-47-39-33(24-28-15-19-30(20-16-28)48-36(44)11-5-2)41-38-32(23-27-13-8-7-9-14-27)40-34(25-42(38)39)29-17-21-31(22-18-29)49-37(45)12-6-3/h7-9,13-22,25H,4-6,10-12,23-24,26H2,1-3H3.
What are the key properties of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate has a molecular weight of 663.77 g/mol, XLogP of 7.67, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate is sourced from PubChem (CID 10305148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).