About 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155516131) has the molecular formula C29H28ClN5O3
and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione |
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| PubChem CID | 155516131 |
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| Molecular Formula | C29H28ClN5O3 |
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| Molecular Weight | 530.03 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione |
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| SMILES | O=C1c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12 |
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| InChI | InChI=1S/C29H28ClN5O3/c30-19-4-5-20-24(8-9-31-25(20)18-19)32-10-11-35-28(37)22-3-1-2-21-26(7-6-23(27(21)22)29(35)38)34-14-12-33(13-15-34)16-17-36/h1-9,18,36H,10-17H2,(H,31,32) |
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| InChIKey | SYMYUUQOJYIXBF-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 89.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.03 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (CID 155516131) is 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SYMYUUQOJYIXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c30-19-4-5-20-24(8-9-31-25(20)18-19)32-10-11-35-28(37)22-3-1-2-21-26(7-6-23(27(21)22)29(35)38)34-14-12-33(13-15-34)16-17-36/h1-9,18,36H,10-17H2,(H,31,32).
What are the key properties of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 530.03 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155516131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).