4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline

C40H46N4O2 — CID 25099023

About 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline

4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline (PubChem CID 25099023) has the molecular formula C40H46N4O2 and a molecular weight of 614.83 g/mol. Its IUPAC name is 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline
• PubChem CID: 25099023
• Molecular Formula: C40H46N4O2
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.36
• IUPAC Name: 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2ccc(OC)cc12)[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C
• InChI: InChI=1S/C40H46N4O2/c1-5-25-23-43-17-13-27(25)19-37(43)39(31-11-15-41-35-9-7-29(45-3)21-33(31)35)40(38-20-28-14-18-44(38)24-26(28)6-2)32-12-16-42-36-10-8-30(46-4)22-34(32)36/h5-12,15-16,21-22,25-28,37-40H,1-2,13-14,17-20,23-24H2,3-4H3/t25-,26-,27-,28-,37-,38-,39+,40+/m0/s1
• InChIKey: DTWUYAWUJZLGBV-OGBHYEAZSA-N
• XLogP: 7.46
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline (CID 25099023) is 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline.

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

The canonical SMILES for 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2ccc(OC)cc12)[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C.

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

The InChIKey is DTWUYAWUJZLGBV-OGBHYEAZSA-N. The full InChI is InChI=1S/C40H46N4O2/c1-5-25-23-43-17-13-27(25)19-37(43)39(31-11-15-41-35-9-7-29(45-3)21-33(31)35)40(38-20-28-14-18-44(38)24-26(28)6-2)32-12-16-42-36-10-8-30(46-4)22-34(32)36/h5-12,15-16,21-22,25-28,37-40H,1-2,13-14,17-20,23-24H2,3-4H3/t25-,26-,27-,28-,37-,38-,39+,40+/m0/s1.

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

4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline has a molecular weight of 614.83 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R)-1,2-bis[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethyl]-6-methoxyquinoline is sourced from PubChem (CID 25099023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).