About 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451467) has the molecular formula C30H36N6O4
and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one |
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| PubChem CID | 134451467 |
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| Molecular Formula | C30H36N6O4 |
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| Molecular Weight | 544.66 g/mol |
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| Exact Mass | 544.28 |
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| IUPAC Name | 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one |
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| SMILES | COCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1 |
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| InChI | InChI=1S/C30H36N6O4/c1-34-28(23-10-8-21(17-31)9-11-23)26-27(33-34)29(38)36(20-32-26)19-30(39)12-14-35(15-13-30)25(37)16-24(18-40-2)22-6-4-3-5-7-22/h3-11,20,24,39H,12-19,31H2,1-2H3 |
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| InChIKey | AHTGELUZZFVUBP-UHFFFAOYSA-N |
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| XLogP | 2.43 |
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| TPSA | 128.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.66 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451467) is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is COCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is AHTGELUZZFVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-34-28(23-10-8-21(17-31)9-11-23)26-27(33-34)29(38)36(20-32-26)19-30(39)12-14-35(15-13-30)25(37)16-24(18-40-2)22-6-4-3-5-7-22/h3-11,20,24,39H,12-19,31H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 544.66 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).