About 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 71234024) has the molecular formula C31H37N5O5
and a molecular weight of 559.67 g/mol. Its IUPAC name is 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.
Molecular Properties
| Compound Name | 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide |
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| PubChem CID | 71234024 |
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| Molecular Formula | C31H37N5O5 |
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| Molecular Weight | 559.67 g/mol |
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| Exact Mass | 559.28 |
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| IUPAC Name | 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide |
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| SMILES | COc1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)o1 |
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| InChI | InChI=1S/C31H37N5O5/c1-22-7-3-4-8-25(22)34-17-19-35(20-18-34)26-11-10-23(30(38)32-14-6-16-36-15-5-9-28(36)37)21-24(26)33-31(39)27-12-13-29(40-2)41-27/h3-4,7-8,10-13,21H,5-6,9,14-20H2,1-2H3,(H,32,38)(H,33,39) |
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| InChIKey | YGYUABLARWBANI-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 107.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.67 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (CID 71234024) is 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is COc1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)o1.
What is the InChIKey of 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is YGYUABLARWBANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-22-7-3-4-8-25(22)34-17-19-35(20-18-34)26-11-10-23(30(38)32-14-6-16-36-15-5-9-28(36)37)21-24(26)33-31(39)27-12-13-29(40-2)41-27/h3-4,7-8,10-13,21H,5-6,9,14-20H2,1-2H3,(H,32,38)(H,33,39).
What are the key properties of 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?
5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 71234024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).