About tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 167560532) has the molecular formula C30H36N6O4
and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate |
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| PubChem CID | 167560532 |
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| Molecular Formula | C30H36N6O4 |
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| Molecular Weight | 544.66 g/mol |
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| Exact Mass | 544.28 |
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| IUPAC Name | tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate |
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| SMILES | CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(C)=O)cc2)c1 |
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| InChI | InChI=1S/C30H36N6O4/c1-6-19-11-12-32-23(13-19)33-27(38)21-9-7-20(8-10-21)24-25(18(2)37)36(31)26(34-24)22-14-30(15-22)16-35(17-30)28(39)40-29(3,4)5/h7-13,22H,6,14-17,31H2,1-5H3,(H,32,33,38) |
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| InChIKey | DAOODDNIJNTUHY-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 132.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.66 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 167560532) is tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(C)=O)cc2)c1.
What is the InChIKey of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is DAOODDNIJNTUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-6-19-11-12-32-23(13-19)33-27(38)21-9-7-20(8-10-21)24-25(18(2)37)36(31)26(34-24)22-14-30(15-22)16-35(17-30)28(39)40-29(3,4)5/h7-13,22H,6,14-17,31H2,1-5H3,(H,32,33,38).
What are the key properties of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 167560532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).