About 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea
1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea (PubChem CID 11685173) has the molecular formula C32H42N4O3
and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea.
Molecular Properties
| Compound Name | 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea |
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| PubChem CID | 11685173 |
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| Molecular Formula | C32H42N4O3 |
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| Molecular Weight | 530.71 g/mol |
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| Exact Mass | 530.33 |
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| IUPAC Name | 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea |
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| SMILES | C=CCN(C(=O)Nc1ccccc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1 |
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| InChI | InChI=1S/C32H42N4O3/c1-2-19-36(31(38)33-28-15-7-4-8-16-28)29-17-20-34(21-18-29)22-27-23-35(30(37)25-11-9-10-12-25)24-32(27,39)26-13-5-3-6-14-26/h2-8,13-16,25,27,29,39H,1,9-12,17-24H2,(H,33,38) |
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| InChIKey | NWNUVVMQNYBBLJ-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 76.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.71 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea?
The IUPAC name of 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea (CID 11685173) is 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea?
The canonical SMILES for 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccccc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1.
What is the InChIKey of 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea?
The InChIKey is NWNUVVMQNYBBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-2-19-36(31(38)33-28-15-7-4-8-16-28)29-17-20-34(21-18-29)22-27-23-35(30(37)25-11-9-10-12-25)24-32(27,39)26-13-5-3-6-14-26/h2-8,13-16,25,27,29,39H,1,9-12,17-24H2,(H,33,38).
What are the key properties of 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea?
1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea has a molecular weight of 530.71 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 11685173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).