About 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide (PubChem CID 68828383) has the molecular formula C40H39N3O6
and a molecular weight of 657.77 g/mol. Its IUPAC name is 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide |
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| PubChem CID | 68828383 |
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| Molecular Formula | C40H39N3O6 |
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| Molecular Weight | 657.77 g/mol |
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| Exact Mass | 657.28 |
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| IUPAC Name | 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide |
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| SMILES | COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc(N3CC(c4ccc(OC)c(OCc5ccccc5)c4)CC3=O)ccn2)cc1 |
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| InChI | InChI=1S/C40H39N3O6/c1-46-34-14-9-28(10-15-34)24-42(25-29-11-16-35(47-2)17-12-29)40(45)36-23-33(19-20-41-36)43-26-32(22-39(43)44)31-13-18-37(48-3)38(21-31)49-27-30-7-5-4-6-8-30/h4-21,23,32H,22,24-27H2,1-3H3 |
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| InChIKey | JHFBQJBUHSKRRA-UHFFFAOYSA-N |
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| XLogP | 7.05 |
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| TPSA | 90.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 657.77 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide (CID 68828383) is 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc(N3CC(c4ccc(OC)c(OCc5ccccc5)c4)CC3=O)ccn2)cc1.
What is the InChIKey of 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
The InChIKey is JHFBQJBUHSKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O6/c1-46-34-14-9-28(10-15-34)24-42(25-29-11-16-35(47-2)17-12-29)40(45)36-23-33(19-20-41-36)43-26-32(22-39(43)44)31-13-18-37(48-3)38(21-31)49-27-30-7-5-4-6-8-30/h4-21,23,32H,22,24-27H2,1-3H3.
What are the key properties of 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 657.77 g/mol, XLogP of 7.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 68828383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).