About benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate
benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 134451351) has the molecular formula C27H30N6O4
and a molecular weight of 502.58 g/mol. Its IUPAC name is benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate |
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| PubChem CID | 134451351 |
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| Molecular Formula | C27H30N6O4 |
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| Molecular Weight | 502.58 g/mol |
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| Exact Mass | 502.23 |
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| IUPAC Name | benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate |
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| SMILES | Cn1nc2c(=O)n(CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cnc2c1-c1ccc(CN)cc1 |
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| InChI | InChI=1S/C27H30N6O4/c1-31-24(21-9-7-19(15-28)8-10-21)22-23(30-31)25(34)33(18-29-22)17-27(36)11-13-32(14-12-27)26(35)37-16-20-5-3-2-4-6-20/h2-10,18,36H,11-17,28H2,1H3 |
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| InChIKey | MTKFBLYNGGWEQD-UHFFFAOYSA-N |
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| XLogP | 2.42 |
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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 | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.58 |
| LogP ≤ 5 | 2.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 134451351) is benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cnc2c1-c1ccc(CN)cc1.
What is the InChIKey of benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MTKFBLYNGGWEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-31-24(21-9-7-19(15-28)8-10-21)22-23(30-31)25(34)33(18-29-22)17-27(36)11-13-32(14-12-27)26(35)37-16-20-5-3-2-4-6-20/h2-10,18,36H,11-17,28H2,1H3.
What are the key properties of benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 134451351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).