About 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide (PubChem CID 70313650) has the molecular formula C39H40N4O5
and a molecular weight of 644.77 g/mol. Its IUPAC name is 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide.
Molecular Properties
| Compound Name | 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide |
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| PubChem CID | 70313650 |
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| Molecular Formula | C39H40N4O5 |
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| Molecular Weight | 644.77 g/mol |
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| Exact Mass | 644.30 |
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| IUPAC Name | 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide |
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| SMILES | COc1c(O)cccc1-n1c(C)cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccc(OCC(N)=O)cc1 |
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| InChI | InChI=1S/C39H40N4O5/c1-27-22-33(37(30-16-18-32(19-17-30)48-26-36(40)45)43(27)34-14-9-15-35(44)38(34)47-2)39(46)42-21-20-41(24-29-12-7-4-8-13-29)25-31(42)23-28-10-5-3-6-11-28/h3-19,22,31,44H,20-21,23-26H2,1-2H3,(H2,40,45)/t31-/m1/s1 |
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| InChIKey | GQDMSYZEWXVUTB-WJOKGBTCSA-N |
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| XLogP | 5.60 |
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| TPSA | 110.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.77 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide (CID 70313650) is 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide is COc1c(O)cccc1-n1c(C)cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
The InChIKey is GQDMSYZEWXVUTB-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-27-22-33(37(30-16-18-32(19-17-30)48-26-36(40)45)43(27)34-14-9-15-35(44)38(34)47-2)39(46)42-21-20-41(24-29-12-7-4-8-13-29)25-31(42)23-28-10-5-3-6-11-28/h3-19,22,31,44H,20-21,23-26H2,1-2H3,(H2,40,45)/t31-/m1/s1.
What are the key properties of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide has a molecular weight of 644.77 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide is sourced from PubChem (CID 70313650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).