About benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate
benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate (PubChem CID 87102507) has the molecular formula C42H36ClN5O2
and a molecular weight of 678.24 g/mol. Its IUPAC name is benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate |
|---|
| PubChem CID | 87102507 |
|---|
| Molecular Formula | C42H36ClN5O2 |
|---|
| Molecular Weight | 678.24 g/mol |
|---|
| Exact Mass | 677.26 |
|---|
| IUPAC Name | benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate |
|---|
| SMILES | O=C(OCc1ccccc1)N1CCC(C(c2ccc3ccc(-c4ccccc4)nc3c2)c2ncc3c(Cl)nccn23)CC1Cc1ccccc1 |
|---|
| InChI | InChI=1S/C42H36ClN5O2/c43-40-38-27-45-41(48(38)23-21-44-40)39(33-17-16-32-18-19-36(46-37(32)26-33)31-14-8-3-9-15-31)34-20-22-47(35(25-34)24-29-10-4-1-5-11-29)42(49)50-28-30-12-6-2-7-13-30/h1-19,21,23,26-27,34-35,39H,20,22,24-25,28H2 |
|---|
| InChIKey | GTBUDISITABDLT-UHFFFAOYSA-N |
|---|
| XLogP | 9.39 |
|---|
| TPSA | 72.62 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 678.24 |
| LogP ≤ 5 | 9.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate 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 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate (CID 87102507) is benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(c2ccc3ccc(-c4ccccc4)nc3c2)c2ncc3c(Cl)nccn23)CC1Cc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate?
The InChIKey is GTBUDISITABDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClN5O2/c43-40-38-27-45-41(48(38)23-21-44-40)39(33-17-16-32-18-19-36(46-37(32)26-33)31-14-8-3-9-15-31)34-20-22-47(35(25-34)24-29-10-4-1-5-11-29)42(49)50-28-30-12-6-2-7-13-30/h1-19,21,23,26-27,34-35,39H,20,22,24-25,28H2.
What are the key properties of benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate?
benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate has a molecular weight of 678.24 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87102507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).