About (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
(2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506813) has the molecular formula C31H41N5O3
and a molecular weight of 531.70 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-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-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide |
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| PubChem CID | 162506813 |
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| Molecular Formula | C31H41N5O3 |
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| Molecular Weight | 531.70 g/mol |
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| Exact Mass | 531.32 |
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| IUPAC Name | (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-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(-c2cc3cccnc3cc2OC)[nH]1 |
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| InChI | InChI=1S/C31H41N5O3/c1-4-22(37)10-6-5-7-11-25(35-30(38)24-19-31(24)12-15-36(2)16-13-31)29-33-20-27(34-29)23-17-21-9-8-14-32-26(21)18-28(23)39-3/h8-9,14,17-18,20,24-25H,4-7,10-13,15-16,19H2,1-3H3,(H,33,34)(H,35,38)/t24-,25+/m1/s1 |
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| InChIKey | RCHCXFHRGGHVRF-RPBOFIJWSA-N |
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| XLogP | 5.45 |
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| TPSA | 100.21 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 | 531.70 |
| LogP ≤ 5 | 5.45 |
| 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)-N-[(1S)-1-[5-(7-methoxyquinolin-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-(7-methoxyquinolin-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-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506813) is (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-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-(7-methoxyquinolin-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-(7-methoxyquinolin-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(-c2cc3cccnc3cc2OC)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is RCHCXFHRGGHVRF-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-4-22(37)10-6-5-7-11-25(35-30(38)24-19-31(24)12-15-36(2)16-13-31)29-33-20-27(34-29)23-17-21-9-8-14-32-26(21)18-28(23)39-3/h8-9,14,17-18,20,24-25H,4-7,10-13,15-16,19H2,1-3H3,(H,33,34)(H,35,38)/t24-,25+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).