About 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine
1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine (PubChem CID 6415376) has the molecular formula C48H54N6O4
and a molecular weight of 779.00 g/mol. Its IUPAC name is 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine.
Molecular Properties
| Compound Name | 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine |
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| PubChem CID | 6415376 |
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| Molecular Formula | C48H54N6O4 |
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| Molecular Weight | 779.00 g/mol |
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| Exact Mass | 778.42 |
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| IUPAC Name | 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine |
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| SMILES | CCC1CN2CCC1CC2C(Oc1nnc(OC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)c2ccccc12)c1ccnc2ccc(OC)cc12 |
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| InChI | InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3 |
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| InChIKey | YUCBLVFHJWOYDN-UHFFFAOYSA-N |
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| XLogP | 9.22 |
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| TPSA | 94.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 779.00 |
| LogP ≤ 5 | 9.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
The IUPAC name of 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine (CID 6415376) is 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine.
What is the SMILES notation for 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
The canonical SMILES for 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine is CCC1CN2CCC1CC2C(Oc1nnc(OC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)c2ccccc12)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
The InChIKey is YUCBLVFHJWOYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3.
What are the key properties of 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine has a molecular weight of 779.00 g/mol, XLogP of 9.22, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine is sourced from PubChem (CID 6415376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).