About benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142311724) has the molecular formula C26H27ClN6O2
and a molecular weight of 491.00 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate |
|---|
| PubChem CID | 142311724 |
|---|
| Molecular Formula | C26H27ClN6O2 |
|---|
| Molecular Weight | 491.00 g/mol |
|---|
| Exact Mass | 490.19 |
|---|
| IUPAC Name | benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate |
|---|
| SMILES | CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1 |
|---|
| InChI | InChI=1S/C26H27ClN6O2/c1-26(17-29-25(34)35-16-18-7-3-2-4-8-18)11-13-33(14-12-26)21-15-28-23-22(31-32-24(23)30-21)19-9-5-6-10-20(19)27/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,30,31,32) |
|---|
| InChIKey | CMJUROJBIPRYMS-UHFFFAOYSA-N |
|---|
| XLogP | 5.21 |
|---|
| TPSA | 96.03 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 491.00 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142311724) is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-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-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(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-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is CMJUROJBIPRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-26(17-29-25(34)35-16-18-7-3-2-4-8-18)11-13-33(14-12-26)21-15-28-23-22(31-32-24(23)30-21)19-9-5-6-10-20(19)27/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,30,31,32).
What are the key properties of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 491.00 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142311724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).