About N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 45240414) has the molecular formula C31H38N4O3
and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
Molecular Properties
| Compound Name | N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide |
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| PubChem CID | 45240414 |
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| Molecular Formula | C31H38N4O3 |
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| Molecular Weight | 514.67 g/mol |
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| Exact Mass | 514.29 |
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| IUPAC Name | N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide |
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| SMILES | Cc1ccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3ccc(C)cc3nc2N2CCCC(O)C2)cc1 |
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| InChI | InChI=1S/C31H38N4O3/c1-22-8-11-24(12-9-22)31(38)35(17-5-16-33-14-4-7-29(33)37)20-26-19-25-13-10-23(2)18-28(25)32-30(26)34-15-3-6-27(36)21-34/h8-13,18-19,27,36H,3-7,14-17,20-21H2,1-2H3 |
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| InChIKey | AOZFZPFDPSOYLY-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 76.98 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.67 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 45240414) is N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is Cc1ccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3ccc(C)cc3nc2N2CCCC(O)C2)cc1.
What is the InChIKey of N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is AOZFZPFDPSOYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-22-8-11-24(12-9-22)31(38)35(17-5-16-33-14-4-7-29(33)37)20-26-19-25-13-10-23(2)18-28(25)32-30(26)34-15-3-6-27(36)21-34/h8-13,18-19,27,36H,3-7,14-17,20-21H2,1-2H3.
What are the key properties of N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 45240414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).