About 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile (PubChem CID 134451359) has the molecular formula C29H30N6O3
and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile |
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| PubChem CID | 134451359 |
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| Molecular Formula | C29H30N6O3 |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.24 |
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| IUPAC Name | 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile |
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| SMILES | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C#N)c4)n(C)nc3c2=O)CC1)c1ccccc1 |
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| InChI | InChI=1S/C29H30N6O3/c1-20(22-8-4-3-5-9-22)15-24(36)34-13-11-29(38,12-14-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-6-7-21(16-23)17-30/h3-10,16,19-20,38H,11-15,18H2,1-2H3/t20-/m1/s1 |
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| InChIKey | SZWJFTRWJXUMIB-HXUWFJFHSA-N |
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| XLogP | 3.22 |
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| TPSA | 117.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.60 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile (CID 134451359) is 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C#N)c4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?
The InChIKey is SZWJFTRWJXUMIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-20(22-8-4-3-5-9-22)15-24(36)34-13-11-29(38,12-14-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-6-7-21(16-23)17-30/h3-10,16,19-20,38H,11-15,18H2,1-2H3/t20-/m1/s1.
What are the key properties of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile has a molecular weight of 510.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 134451359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).