About 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole
1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole (PubChem CID 131726450) has the molecular formula C38H38N8O5
and a molecular weight of 686.77 g/mol. Its IUPAC name is 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole.
Molecular Properties
| Compound Name | 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole |
|---|
| PubChem CID | 131726450 |
|---|
| Molecular Formula | C38H38N8O5 |
|---|
| Molecular Weight | 686.77 g/mol |
|---|
| Exact Mass | 686.30 |
|---|
| IUPAC Name | 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole |
|---|
| SMILES | O=[N+]([O-])c1ccc(CN2CCC(OC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3n3ncc4ccccc43)C(n3ncc4ccccc43)C2)cc1 |
|---|
| InChI | InChI=1S/C38H38N8O5/c47-45(48)31-13-9-27(10-14-31)23-41-19-17-37(35(25-41)43-33-7-3-1-5-29(33)21-39-43)51-38-18-20-42(24-28-11-15-32(16-12-28)46(49)50)26-36(38)44-34-8-4-2-6-30(34)22-40-44/h1-16,21-22,35-38H,17-20,23-26H2 |
|---|
| InChIKey | UYOHSNKELDQGQT-UHFFFAOYSA-N |
|---|
| XLogP | 6.55 |
|---|
| TPSA | 137.63 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 686.77 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole 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 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole?
The IUPAC name of 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole (CID 131726450) is 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole.
What is the SMILES notation for 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole?
The canonical SMILES for 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole is O=[N+]([O-])c1ccc(CN2CCC(OC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3n3ncc4ccccc43)C(n3ncc4ccccc43)C2)cc1.
What is the InChIKey of 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole?
The InChIKey is UYOHSNKELDQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O5/c47-45(48)31-13-9-27(10-14-31)23-41-19-17-37(35(25-41)43-33-7-3-1-5-29(33)21-39-43)51-38-18-20-42(24-28-11-15-32(16-12-28)46(49)50)26-36(38)44-34-8-4-2-6-30(34)22-40-44/h1-16,21-22,35-38H,17-20,23-26H2.
What are the key properties of 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole?
1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole has a molecular weight of 686.77 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-indazol-1-yl-1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxy-1-[(4-nitrophenyl)methyl]piperidin-3-yl]indazole is sourced from PubChem (CID 131726450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).