About [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium
[(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium (PubChem CID 142186915) has the molecular formula C26H25N4O3+
and a molecular weight of 441.51 g/mol. Its IUPAC name is [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium.
Molecular Properties
| Compound Name | [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium |
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| PubChem CID | 142186915 |
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| Molecular Formula | C26H25N4O3+ |
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| Molecular Weight | 441.51 g/mol |
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| Exact Mass | 441.19 |
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| IUPAC Name | [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium |
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| SMILES | C/C(=N/[OH2+])c1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1 |
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| InChI | InChI=1S/C26H24N4O3/c1-16(2)28-26(32)23-15-30(25-22(24(23)31)8-5-13-27-25)21-7-4-6-20(14-21)19-11-9-18(10-12-19)17(3)29-33/h4-16,33H,1-3H3,(H,28,32)/p+1/b29-17- |
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| InChIKey | DFMKABGPKOFUBV-RHANQZHGSA-O |
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| XLogP | 3.64 |
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| TPSA | 99.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.51 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium?
The IUPAC name of [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium (CID 142186915) is [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium.
What is the SMILES notation for [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium?
The canonical SMILES for [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium is C/C(=N/[OH2+])c1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1.
What is the InChIKey of [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium?
The InChIKey is DFMKABGPKOFUBV-RHANQZHGSA-O. The full InChI is InChI=1S/C26H24N4O3/c1-16(2)28-26(32)23-15-30(25-22(24(23)31)8-5-13-27-25)21-7-4-6-20(14-21)19-11-9-18(10-12-19)17(3)29-33/h4-16,33H,1-3H3,(H,28,32)/p+1/b29-17-.
What are the key properties of [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium?
[(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium has a molecular weight of 441.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium is sourced from PubChem (CID 142186915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).