About bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine
bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine (PubChem CID 6444798) has the molecular formula C31H38N2O8
and a molecular weight of 566.65 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine.
Molecular Properties
| Compound Name | bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine |
|---|
| PubChem CID | 6444798 |
|---|
| Molecular Formula | C31H38N2O8 |
|---|
| Molecular Weight | 566.65 g/mol |
|---|
| Exact Mass | 566.26 |
|---|
| IUPAC Name | bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine |
|---|
| SMILES | CN1CCCCC1CCN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O |
|---|
| InChI | InChI=1S/C23H30N2.2C4H4O4/c1-24-14-7-6-12-23(24)13-15-25-17-21-10-4-2-8-19(21)16-20-9-3-5-11-22(20)18-25;2*5-3(6)1-2-4(7)8/h2-5,8-11,23H,6-7,12-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
|---|
| InChIKey | SXSAJOQVEMYBAD-SPIKMXEPSA-N |
|---|
| XLogP | 3.89 |
|---|
| TPSA | 155.68 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 566.65 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine 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 bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
The IUPAC name of bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine (CID 6444798) is bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine is CN1CCCCC1CCN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
The InChIKey is SXSAJOQVEMYBAD-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H30N2.2C4H4O4/c1-24-14-7-6-12-23(24)13-15-25-17-21-10-4-2-8-19(21)16-20-9-3-5-11-22(20)18-25;2*5-3(6)1-2-4(7)8/h2-5,8-11,23H,6-7,12-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine has a molecular weight of 566.65 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);11-[2-(1-methylpiperidin-2-yl)ethyl]-10,12-dihydro-5H-benzo[d][2]benzazocine is sourced from PubChem (CID 6444798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).