About N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 73054594) has the molecular formula C30H38N4O4
and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide |
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| PubChem CID | 73054594 |
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| Molecular Formula | C30H38N4O4 |
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| Molecular Weight | 518.66 g/mol |
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| Exact Mass | 518.29 |
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| IUPAC Name | N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide |
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| SMILES | CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1 |
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| InChI | InChI=1S/C30H38N4O4/c1-3-22(35)10-5-4-6-12-25(33-29(36)30-13-16-34(17-14-30)18-15-30)28-31-20-26(38-28)23-19-21-9-7-8-11-24(21)32-27(23)37-2/h7-9,11,19-20,25H,3-6,10,12-18H2,1-2H3,(H,33,36)/t25-/m0/s1 |
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| InChIKey | NBVPHNBDESFHFB-VWLOTQADSA-N |
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| XLogP | 5.47 |
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| TPSA | 97.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.66 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 73054594) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1.
What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The InChIKey is NBVPHNBDESFHFB-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-3-22(35)10-5-4-6-12-25(33-29(36)30-13-16-34(17-14-30)18-15-30)28-31-20-26(38-28)23-19-21-9-7-8-11-24(21)32-27(23)37-2/h7-9,11,19-20,25H,3-6,10,12-18H2,1-2H3,(H,33,36)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 73054594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).