About (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone
(3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone (PubChem CID 23628210) has the molecular formula C33H37Cl2N5O
and a molecular weight of 590.60 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone.
Molecular Properties
| Compound Name | (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone |
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| PubChem CID | 23628210 |
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| Molecular Formula | C33H37Cl2N5O |
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| Molecular Weight | 590.60 g/mol |
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| Exact Mass | 589.24 |
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| IUPAC Name | (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone |
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| SMILES | O=C(c1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1)c1cccc(Cl)c1 |
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| InChI | InChI=1S/C33H37Cl2N5O/c34-28-5-1-4-27(22-28)33(41)26-8-6-25(7-9-26)24-36-13-2-16-39-18-20-40(21-19-39)17-3-14-37-31-12-15-38-32-23-29(35)10-11-30(31)32/h1,4-12,15,22-23,36H,2-3,13-14,16-21,24H2,(H,37,38) |
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| InChIKey | CJDLMAPJDWWGFV-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 60.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.60 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone (CID 23628210) is (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone is O=C(c1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone?
The InChIKey is CJDLMAPJDWWGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O/c34-28-5-1-4-27(22-28)33(41)26-8-6-25(7-9-26)24-36-13-2-16-39-18-20-40(21-19-39)17-3-14-37-31-12-15-38-32-23-29(35)10-11-30(31)32/h1,4-12,15,22-23,36H,2-3,13-14,16-21,24H2,(H,37,38).
What are the key properties of (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone?
(3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone has a molecular weight of 590.60 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]methyl]phenyl]methanone is sourced from PubChem (CID 23628210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).