About (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
(2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506666) has the molecular formula C32H43N5O2
and a molecular weight of 529.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide |
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| PubChem CID | 162506666 |
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| Molecular Formula | C32H43N5O2 |
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| Molecular Weight | 529.73 g/mol |
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| Exact Mass | 529.34 |
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| IUPAC Name | (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-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(-c2ccc3nc(CC)ccc3c2)[nH]1 |
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| InChI | InChI=1S/C32H43N5O2/c1-4-24-13-11-22-19-23(12-14-27(22)34-24)29-21-33-30(35-29)28(10-8-6-7-9-25(38)5-2)36-31(39)26-20-32(26)15-17-37(3)18-16-32/h11-14,19,21,26,28H,4-10,15-18,20H2,1-3H3,(H,33,35)(H,36,39)/t26-,28+/m1/s1 |
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| InChIKey | YMGFKZMMMPLPMK-IAPPQJPRSA-N |
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| XLogP | 6.01 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 529.73 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506666) is (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(CC)ccc3c2)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is YMGFKZMMMPLPMK-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H43N5O2/c1-4-24-13-11-22-19-23(12-14-27(22)34-24)29-21-33-30(35-29)28(10-8-6-7-9-25(38)5-2)36-31(39)26-20-32(26)15-17-37(3)18-16-32/h11-14,19,21,26,28H,4-10,15-18,20H2,1-3H3,(H,33,35)(H,36,39)/t26-,28+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 529.73 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).