About 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide
4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide (PubChem CID 50908138) has the molecular formula C30H36N8O2
and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide.
Molecular Properties
| Compound Name | 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide |
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| PubChem CID | 50908138 |
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| Molecular Formula | C30H36N8O2 |
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| Molecular Weight | 540.67 g/mol |
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| Exact Mass | 540.30 |
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| IUPAC Name | 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide |
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| SMILES | Nc1c(C(=O)NCCCN2CCN(CCCNC(=O)c3cnc4ccccc4c3N)CC2)cnc2ccccc12 |
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| InChI | InChI=1S/C30H36N8O2/c31-27-21-7-1-3-9-25(21)35-19-23(27)29(39)33-11-5-13-37-15-17-38(18-16-37)14-6-12-34-30(40)24-20-36-26-10-4-2-8-22(26)28(24)32/h1-4,7-10,19-20H,5-6,11-18H2,(H2,31,35)(H2,32,36)(H,33,39)(H,34,40) |
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| InChIKey | GAVHCYBBNHWJGZ-UHFFFAOYSA-N |
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| XLogP | 2.51 |
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| TPSA | 142.50 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.67 |
| LogP ≤ 5 | 2.51 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide?
The IUPAC name of 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide (CID 50908138) is 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide?
The canonical SMILES for 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide is Nc1c(C(=O)NCCCN2CCN(CCCNC(=O)c3cnc4ccccc4c3N)CC2)cnc2ccccc12.
What is the InChIKey of 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide?
The InChIKey is GAVHCYBBNHWJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c31-27-21-7-1-3-9-25(21)35-19-23(27)29(39)33-11-5-13-37-15-17-38(18-16-37)14-6-12-34-30(40)24-20-36-26-10-4-2-8-22(26)28(24)32/h1-4,7-10,19-20H,5-6,11-18H2,(H2,31,35)(H2,32,36)(H,33,39)(H,34,40).
What are the key properties of 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide?
4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[4-[3-[(4-aminoquinoline-3-carbonyl)amino]propyl]piperazin-1-yl]propyl]quinoline-3-carboxamide is sourced from PubChem (CID 50908138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).