About (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one
(5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one (PubChem CID 22729085) has the molecular formula C35H35N3O3
and a molecular weight of 545.68 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one |
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| PubChem CID | 22729085 |
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| Molecular Formula | C35H35N3O3 |
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| Molecular Weight | 545.68 g/mol |
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| Exact Mass | 545.27 |
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| IUPAC Name | (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one |
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| SMILES | CC1=N/C(=C\c2ccccc2OCC(O)CN2CCC(c3ccc4ccccc4c3)CC2)C(=O)N1c1ccccc1 |
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| InChI | InChI=1S/C35H35N3O3/c1-25-36-33(35(40)38(25)31-12-3-2-4-13-31)22-30-11-7-8-14-34(30)41-24-32(39)23-37-19-17-27(18-20-37)29-16-15-26-9-5-6-10-28(26)21-29/h2-16,21-22,27,32,39H,17-20,23-24H2,1H3/b33-22- |
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| InChIKey | OBWQCJQLTUCVMH-NVMPUMLXSA-N |
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| XLogP | 6.27 |
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| TPSA | 65.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.68 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one (CID 22729085) is (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one is CC1=N/C(=C\c2ccccc2OCC(O)CN2CCC(c3ccc4ccccc4c3)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one?
The InChIKey is OBWQCJQLTUCVMH-NVMPUMLXSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-25-36-33(35(40)38(25)31-12-3-2-4-13-31)22-30-11-7-8-14-34(30)41-24-32(39)23-37-19-17-27(18-20-37)29-16-15-26-9-5-6-10-28(26)21-29/h2-16,21-22,27,32,39H,17-20,23-24H2,1H3/b33-22-.
What are the key properties of (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one?
(5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one has a molecular weight of 545.68 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one is sourced from PubChem (CID 22729085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).