About 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66784629) has the molecular formula C33H38N6O2
and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
Molecular Properties
| Compound Name | 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one |
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| PubChem CID | 66784629 |
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| Molecular Formula | C33H38N6O2 |
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| Molecular Weight | 550.71 g/mol |
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| Exact Mass | 550.31 |
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| IUPAC Name | 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one |
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| SMILES | COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5nccn5c4)cc3)C2)nc2ccccc21 |
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| InChI | InChI=1S/C33H38N6O2/c1-41-19-5-17-39-30-8-3-2-7-29(30)36-33(39)27-6-4-16-38(23-27)32(40)21-28(34)20-24-9-11-25(12-10-24)26-13-14-31-35-15-18-37(31)22-26/h2-3,7-15,18,22,27-28H,4-6,16-17,19-21,23,34H2,1H3 |
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| InChIKey | RKVSNHYATAFPHJ-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 90.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 550.71 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 1 |
| 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 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66784629) is 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5nccn5c4)cc3)C2)nc2ccccc21.
What is the InChIKey of 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is RKVSNHYATAFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-41-19-5-17-39-30-8-3-2-7-29(30)36-33(39)27-6-4-16-38(23-27)32(40)21-28(34)20-24-9-11-25(12-10-24)26-13-14-31-35-15-18-37(31)22-26/h2-3,7-15,18,22,27-28H,4-6,16-17,19-21,23,34H2,1H3.
What are the key properties of 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 550.71 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66784629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).