About 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline
4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline (PubChem CID 139294970) has the molecular formula C33H34ClFN4
and a molecular weight of 541.11 g/mol. Its IUPAC name is 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline.
Molecular Properties
| Compound Name | 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline |
|---|
| PubChem CID | 139294970 |
|---|
| Molecular Formula | C33H34ClFN4 |
|---|
| Molecular Weight | 541.11 g/mol |
|---|
| Exact Mass | 540.25 |
|---|
| IUPAC Name | 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline |
|---|
| SMILES | C=CC(=C)N1CCN(c2c(C3CCCCC3)cnc3cc(-c4c(F)ccc5c4C(=C)NC=C5)c(Cl)cc23)CC1 |
|---|
| InChI | InChI=1S/C33H34ClFN4/c1-4-21(2)38-14-16-39(17-15-38)33-26-18-28(34)25(19-30(26)37-20-27(33)23-8-6-5-7-9-23)32-29(35)11-10-24-12-13-36-22(3)31(24)32/h4,10-13,18-20,23,36H,1-3,5-9,14-17H2 |
|---|
| InChIKey | MAELEZOEEMDTDY-UHFFFAOYSA-N |
|---|
| XLogP | 8.11 |
|---|
| TPSA | 31.40 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 541.11 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Analyze 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline 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 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline?
The IUPAC name of 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline (CID 139294970) is 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline.
What is the SMILES notation for 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline?
The canonical SMILES for 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline is C=CC(=C)N1CCN(c2c(C3CCCCC3)cnc3cc(-c4c(F)ccc5c4C(=C)NC=C5)c(Cl)cc23)CC1.
What is the InChIKey of 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline?
The InChIKey is MAELEZOEEMDTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4/c1-4-21(2)38-14-16-39(17-15-38)33-26-18-28(34)25(19-30(26)37-20-27(33)23-8-6-5-7-9-23)32-29(35)11-10-24-12-13-36-22(3)31(24)32/h4,10-13,18-20,23,36H,1-3,5-9,14-17H2.
What are the key properties of 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline?
4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline has a molecular weight of 541.11 g/mol, XLogP of 8.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-3-cyclohexyl-7-(7-fluoro-1-methylidene-2H-isoquinolin-8-yl)quinoline is sourced from PubChem (CID 139294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).