About 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid (PubChem CID 134451595) has the molecular formula C29H31N5O5
and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid |
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| PubChem CID | 134451595 |
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| Molecular Formula | C29H31N5O5 |
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| Molecular Weight | 529.60 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid |
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| SMILES | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(C(=O)O)cc4)n(C)nc3c2=O)CC1)c1ccccc1 |
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| InChI | InChI=1S/C29H31N5O5/c1-19(20-6-4-3-5-7-20)16-23(35)33-14-12-29(39,13-15-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-8-10-22(11-9-21)28(37)38/h3-11,18-19,39H,12-17H2,1-2H3,(H,37,38)/t19-/m1/s1 |
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| InChIKey | IYIJPHCKVHORNJ-LJQANCHMSA-N |
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| XLogP | 3.04 |
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| TPSA | 130.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 529.60 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid (CID 134451595) is 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(C(=O)O)cc4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is IYIJPHCKVHORNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-19(20-6-4-3-5-7-20)16-23(35)33-14-12-29(39,13-15-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-8-10-22(11-9-21)28(37)38/h3-11,18-19,39H,12-17H2,1-2H3,(H,37,38)/t19-/m1/s1.
What are the key properties of 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid?
4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 529.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 134451595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).