About (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162671564) has the molecular formula C30H44N4O3
and a molecular weight of 508.71 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| PubChem CID | 162671564 |
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| Molecular Formula | C30H44N4O3 |
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| Molecular Weight | 508.71 g/mol |
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| Exact Mass | 508.34 |
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| IUPAC Name | (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| SMILES | CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C)ccc2OC)[nH]1 |
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| InChI | InChI=1S/C30H44N4O3/c1-5-22(35)10-8-7-9-11-25(33-29(36)24-19-30(24)14-16-34(6-2)17-15-30)28-31-20-26(32-28)23-18-21(3)12-13-27(23)37-4/h12-13,18,20,24-25H,5-11,14-17,19H2,1-4H3,(H,31,32)(H,33,36)/t24-,25+/m1/s1 |
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| InChIKey | BMBFIGDBLWWCBK-RPBOFIJWSA-N |
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| XLogP | 5.60 |
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| TPSA | 87.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.71 |
| LogP ≤ 5 | 5.60 |
| 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)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162671564) is (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C)ccc2OC)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BMBFIGDBLWWCBK-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H44N4O3/c1-5-22(35)10-8-7-9-11-25(33-29(36)24-19-30(24)14-16-34(6-2)17-15-30)28-31-20-26(32-28)23-18-21(3)12-13-27(23)37-4/h12-13,18,20,24-25H,5-11,14-17,19H2,1-4H3,(H,31,32)(H,33,36)/t24-,25+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 508.71 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162671564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).