About 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol
2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol (PubChem CID 139531090) has the molecular formula C21H29ClN6O4
and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol.
Molecular Properties
| Compound Name | 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol |
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| PubChem CID | 139531090 |
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| Molecular Formula | C21H29ClN6O4 |
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| Molecular Weight | 464.95 g/mol |
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| Exact Mass | 464.19 |
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| IUPAC Name | 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol |
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| SMILES | Nc1nnc(Cl)cc1N1CC2CCC(C1)N2c1ccnc(OCCOCCOCCO)c1 |
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| InChI | InChI=1S/C21H29ClN6O4/c22-19-12-18(21(23)26-25-19)27-13-16-1-2-17(14-27)28(16)15-3-4-24-20(11-15)32-10-9-31-8-7-30-6-5-29/h3-4,11-12,16-17,29H,1-2,5-10,13-14H2,(H2,23,26) |
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| InChIKey | VQUGQSCIOREONR-UHFFFAOYSA-N |
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| XLogP | 1.37 |
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| TPSA | 119.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.95 |
| LogP ≤ 5 | 1.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol (CID 139531090) is 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol is Nc1nnc(Cl)cc1N1CC2CCC(C1)N2c1ccnc(OCCOCCOCCO)c1.
What is the InChIKey of 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
The InChIKey is VQUGQSCIOREONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O4/c22-19-12-18(21(23)26-25-19)27-13-16-1-2-17(14-27)28(16)15-3-4-24-20(11-15)32-10-9-31-8-7-30-6-5-29/h3-4,11-12,16-17,29H,1-2,5-10,13-14H2,(H2,23,26).
What are the key properties of 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol has a molecular weight of 464.95 g/mol, XLogP of 1.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 139531090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).