4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline

C56H56N6O4 — CID 127256277

About 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline

4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline (PubChem CID 127256277) has the molecular formula C56H56N6O4 and a molecular weight of 877.10 g/mol. Its IUPAC name is 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
• PubChem CID: 127256277
• Molecular Formula: C56H56N6O4
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.44
• IUPAC Name: 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
• SMILES: C=CC1CN2CCC1CC2C(Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3C=C)c1-c1ccccc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C56H56N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h5-22,25-26,31-32,35-36,39-40,49-50,52-53H,1-2,23-24,27-30,33-34H2,3-4H3/t35?,36?,39?,40?,49?,50?,52-,53?/m0/s1
• InChIKey: KLZPTMFWYYUEKH-FUFURKPFSA-N
• XLogP: 10.96
• TPSA: 94.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline?

The IUPAC name of 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline (CID 127256277) is 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline is C=CC1CN2CCC1CC2C(Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3C=C)c1-c1ccccc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline?

The InChIKey is KLZPTMFWYYUEKH-FUFURKPFSA-N. The full InChI is InChI=1S/C56H56N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h5-22,25-26,31-32,35-36,39-40,49-50,52-53H,1-2,23-24,27-30,33-34H2,3-4H3/t35?,36?,39?,40?,49?,50?,52-,53?/m0/s1.

What are the key properties of 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline?

4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline has a molecular weight of 877.10 g/mol, XLogP of 10.96, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 127256277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).