About (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 147338912) has the molecular formula C31H40N6O2
and a molecular weight of 528.70 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| PubChem CID | 147338912 |
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| Molecular Formula | C31H40N6O2 |
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| Molecular Weight | 528.70 g/mol |
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| Exact Mass | 528.32 |
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| IUPAC Name | (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| SMILES | CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cnccn3)cc2)[nH]1 |
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| InChI | InChI=1S/C31H40N6O2/c1-3-24(38)7-5-4-6-8-26(36-30(39)25-19-31(25)13-17-37(2)18-14-31)29-34-21-28(35-29)23-11-9-22(10-12-23)27-20-32-15-16-33-27/h9-12,15-16,20-21,25-26H,3-8,13-14,17-19H2,1-2H3,(H,34,35)(H,36,39)/t25-,26+/m1/s1 |
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| InChIKey | DDCDBKDXBVPBNH-FTJBHMTQSA-N |
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| XLogP | 5.35 |
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| TPSA | 103.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.70 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 147338912) is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cnccn3)cc2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DDCDBKDXBVPBNH-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-3-24(38)7-5-4-6-8-26(36-30(39)25-19-31(25)13-17-37(2)18-14-31)29-34-21-28(35-29)23-11-9-22(10-12-23)27-20-32-15-16-33-27/h9-12,15-16,20-21,25-26H,3-8,13-14,17-19H2,1-2H3,(H,34,35)(H,36,39)/t25-,26+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 528.70 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyrazin-2-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 147338912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).