About 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide (PubChem CID 167753586) has the molecular formula C25H29N3O4
and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide.
Molecular Properties
| Compound Name | 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide |
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| PubChem CID | 167753586 |
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| Molecular Formula | C25H29N3O4 |
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| Molecular Weight | 435.52 g/mol |
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| Exact Mass | 435.22 |
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| IUPAC Name | 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide |
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| SMILES | O=C(NCc1ccccc1CN1CCC(O)C1)C(=O)N1CC=C(c2ccc(O)cc2)CC1 |
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| InChI | InChI=1S/C25H29N3O4/c29-22-7-5-18(6-8-22)19-9-13-28(14-10-19)25(32)24(31)26-15-20-3-1-2-4-21(20)16-27-12-11-23(30)17-27/h1-9,23,29-30H,10-17H2,(H,26,31) |
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| InChIKey | VZSOKJNVLQLTEM-UHFFFAOYSA-N |
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| XLogP | 1.89 |
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| TPSA | 93.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 435.52 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide?
The IUPAC name of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide (CID 167753586) is 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide is O=C(NCc1ccccc1CN1CCC(O)C1)C(=O)N1CC=C(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide?
The InChIKey is VZSOKJNVLQLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-22-7-5-18(6-8-22)19-9-13-28(14-10-19)25(32)24(31)26-15-20-3-1-2-4-21(20)16-27-12-11-23(30)17-27/h1-9,23,29-30H,10-17H2,(H,26,31).
What are the key properties of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide?
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide has a molecular weight of 435.52 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxoacetamide is sourced from PubChem (CID 167753586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).