About benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate (PubChem CID 142311696) has the molecular formula C27H29ClN6O3
and a molecular weight of 521.02 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate |
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| PubChem CID | 142311696 |
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| Molecular Formula | C27H29ClN6O3 |
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| Molecular Weight | 521.02 g/mol |
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| Exact Mass | 520.20 |
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| IUPAC Name | benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate |
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| SMILES | COCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1 |
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| InChI | InChI=1S/C27H29ClN6O3/c1-36-18-27(17-30-26(35)37-16-19-7-3-2-4-8-19)11-13-34(14-12-27)22-15-29-24-23(32-33-25(24)31-22)20-9-5-6-10-21(20)28/h2-10,15H,11-14,16-18H2,1H3,(H,30,35)(H,31,32,33) |
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| InChIKey | UJRAFFKPBDZGBE-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 105.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 521.02 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate (CID 142311696) is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate is COCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.
What is the InChIKey of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is UJRAFFKPBDZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-36-18-27(17-30-26(35)37-16-19-7-3-2-4-8-19)11-13-34(14-12-27)22-15-29-24-23(32-33-25(24)31-22)20-9-5-6-10-21(20)28/h2-10,15H,11-14,16-18H2,1H3,(H,30,35)(H,31,32,33).
What are the key properties of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate?
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 521.02 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142311696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).