About 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid
2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid (PubChem CID 44623401) has the molecular formula C25H36N6O6
and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid |
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| PubChem CID | 44623401 |
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| Molecular Formula | C25H36N6O6 |
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| Molecular Weight | 517.59 g/mol |
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| Exact Mass | 517.27 |
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| IUPAC Name | 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid |
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| SMILES | Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)NC[13C](=O)O |
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| InChI | InChI=1S/C25H36N6O6/c1-18-22(19-5-3-4-6-20(19)29-23(18)31-11-9-30(2)10-12-31)24(34)26-7-13-36-15-16-37-14-8-27-25(35)28-17-21(32)33/h3-6H,7-17H2,1-2H3,(H,26,34)(H,32,33)(H2,27,28,35)/i21+1 |
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| InChIKey | WZFUDBWXCSNZLO-ODHDQMIASA-N |
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| XLogP | 0.44 |
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| TPSA | 145.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.59 |
| LogP ≤ 5 | 0.44 |
| 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 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid (CID 44623401) is 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)NC[13C](=O)O.
What is the InChIKey of 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid?
The InChIKey is WZFUDBWXCSNZLO-ODHDQMIASA-N. The full InChI is InChI=1S/C25H36N6O6/c1-18-22(19-5-3-4-6-20(19)29-23(18)31-11-9-30(2)10-12-31)24(34)26-7-13-36-15-16-37-14-8-27-25(35)28-17-21(32)33/h3-6H,7-17H2,1-2H3,(H,26,34)(H,32,33)(H2,27,28,35)/i21+1.
What are the key properties of 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid?
2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid has a molecular weight of 517.59 g/mol, XLogP of 0.44, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]acetic acid is sourced from PubChem (CID 44623401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).