About 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile
2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile (PubChem CID 143621173) has the molecular formula C33H35N3
and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile.
Molecular Properties
| Compound Name | 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile |
|---|
| PubChem CID | 143621173 |
|---|
| Molecular Formula | C33H35N3 |
|---|
| Molecular Weight | 473.66 g/mol |
|---|
| Exact Mass | 473.28 |
|---|
| IUPAC Name | 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile |
|---|
| SMILES | C=C(/C=C\C=C(C)C)CCNC(=C)c1ccc(-c2ccccc2C#N)nc1CCCc1ccccc1 |
|---|
| InChI | InChI=1S/C33H35N3/c1-25(2)12-10-13-26(3)22-23-35-27(4)30-20-21-33(31-18-9-8-17-29(31)24-34)36-32(30)19-11-16-28-14-6-5-7-15-28/h5-10,12-15,17-18,20-21,35H,3-4,11,16,19,22-23H2,1-2H3/b13-10- |
|---|
| InChIKey | LHULDZGWDZNTRA-RAXLEYEMSA-N |
|---|
| XLogP | 7.82 |
|---|
| TPSA | 48.71 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 473.66 |
| LogP ≤ 5 | 7.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Analyze 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile 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 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile (CID 143621173) is 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile is C=C(/C=C\C=C(C)C)CCNC(=C)c1ccc(-c2ccccc2C#N)nc1CCCc1ccccc1.
What is the InChIKey of 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
The InChIKey is LHULDZGWDZNTRA-RAXLEYEMSA-N. The full InChI is InChI=1S/C33H35N3/c1-25(2)12-10-13-26(3)22-23-35-27(4)30-20-21-33(31-18-9-8-17-29(31)24-34)36-32(30)19-11-16-28-14-6-5-7-15-28/h5-10,12-15,17-18,20-21,35H,3-4,11,16,19,22-23H2,1-2H3/b13-10-.
What are the key properties of 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile has a molecular weight of 473.66 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 143621173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).