About 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one
6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 134451327) has the molecular formula C28H37N5O3
and a molecular weight of 491.64 g/mol. Its IUPAC name is 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one.
Molecular Properties
| Compound Name | 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one |
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| PubChem CID | 134451327 |
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| Molecular Formula | C28H37N5O3 |
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| Molecular Weight | 491.64 g/mol |
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| Exact Mass | 491.29 |
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| IUPAC Name | 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one |
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| SMILES | C#C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N3CCC[C@H](N(C)C)C3)cc2=O)CC1)c1ccccc1 |
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| InChI | InChI=1S/C28H37N5O3/c1-4-22(23-9-6-5-7-10-23)17-26(34)31-15-12-28(36,13-16-31)20-33-21-29-25(18-27(33)35)32-14-8-11-24(19-32)30(2)3/h1,5-7,9-10,18,21-22,24,36H,8,11-17,19-20H2,2-3H3/t22-,24+/m1/s1 |
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| InChIKey | NXPBMLXSOXEIEZ-VWNXMTODSA-N |
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| XLogP | 1.93 |
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| TPSA | 81.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 491.64 |
| LogP ≤ 5 | 1.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 134451327) is 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one is C#C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N3CCC[C@H](N(C)C)C3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is NXPBMLXSOXEIEZ-VWNXMTODSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-4-22(23-9-6-5-7-10-23)17-26(34)31-15-12-28(36,13-16-31)20-33-21-29-25(18-27(33)35)32-14-8-11-24(19-32)30(2)3/h1,5-7,9-10,18,21-22,24,36H,8,11-17,19-20H2,2-3H3/t22-,24+/m1/s1.
What are the key properties of 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 491.64 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134451327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).