About 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one
7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one (PubChem CID 143066542) has the molecular formula C36H44N2O6
and a molecular weight of 600.76 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one.
Molecular Properties
| Compound Name | 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one |
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| PubChem CID | 143066542 |
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| Molecular Formula | C36H44N2O6 |
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| Molecular Weight | 600.76 g/mol |
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| Exact Mass | 600.32 |
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| IUPAC Name | 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one |
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| SMILES | COCCCn1c(=O)cc(-c2ccc(OC)c(COCCCOc3ccc(C4CCNCC4)cc3)c2)c2ccc(CO)cc21 |
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| InChI | InChI=1S/C36H44N2O6/c1-41-18-3-17-38-34-21-26(24-39)5-11-32(34)33(23-36(38)40)29-8-12-35(42-2)30(22-29)25-43-19-4-20-44-31-9-6-27(7-10-31)28-13-15-37-16-14-28/h5-12,21-23,28,37,39H,3-4,13-20,24-25H2,1-2H3 |
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| InChIKey | XSNDAMRAPJGMAO-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 91.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.76 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one?
The IUPAC name of 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one (CID 143066542) is 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one.
What is the SMILES notation for 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one?
The canonical SMILES for 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one is COCCCn1c(=O)cc(-c2ccc(OC)c(COCCCOc3ccc(C4CCNCC4)cc3)c2)c2ccc(CO)cc21.
What is the InChIKey of 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one?
The InChIKey is XSNDAMRAPJGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-41-18-3-17-38-34-21-26(24-39)5-11-32(34)33(23-36(38)40)29-8-12-35(42-2)30(22-29)25-43-19-4-20-44-31-9-6-27(7-10-31)28-13-15-37-16-14-28/h5-12,21-23,28,37,39H,3-4,13-20,24-25H2,1-2H3.
What are the key properties of 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one?
7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one has a molecular weight of 600.76 g/mol, XLogP of 5.66, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]-1-(3-methoxypropyl)quinolin-2-one is sourced from PubChem (CID 143066542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).