About 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone
1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone (PubChem CID 149411536) has the molecular formula C33H35N3O3
and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone |
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| PubChem CID | 149411536 |
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| Molecular Formula | C33H35N3O3 |
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| Molecular Weight | 521.66 g/mol |
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| Exact Mass | 521.27 |
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| IUPAC Name | 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone |
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| SMILES | Cc1cc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4cccn4C)cc3)cc2)ccc1N1CCC(O)CC1 |
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| InChI | InChI=1S/C33H35N3O3/c1-23-20-26(9-14-30(23)36-18-15-29(37)16-19-36)32(38)21-24-5-10-27(11-6-24)34-28-12-7-25(8-13-28)22-33(39)31-4-3-17-35(31)2/h3-14,17,20,29,34,37H,15-16,18-19,21-22H2,1-2H3 |
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| InChIKey | YRIWFJTZLUVDDQ-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 74.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 521.66 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone (CID 149411536) is 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone is Cc1cc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4cccn4C)cc3)cc2)ccc1N1CCC(O)CC1.
What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
The InChIKey is YRIWFJTZLUVDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-23-20-26(9-14-30(23)36-18-15-29(37)16-19-36)32(38)21-24-5-10-27(11-6-24)34-28-12-7-25(8-13-28)22-33(39)31-4-3-17-35(31)2/h3-14,17,20,29,34,37H,15-16,18-19,21-22H2,1-2H3.
What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone has a molecular weight of 521.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone is sourced from PubChem (CID 149411536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).