5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide

C26H27BrN4O2 — CID 163297584

About 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide

5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide (PubChem CID 163297584) has the molecular formula C26H27BrN4O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
• PubChem CID: 163297584
• Molecular Formula: C26H27BrN4O2
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.13
• IUPAC Name: 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
• SMILES: C=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccc(Br)cn1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C26H27BrN4O2/c1-3-16-15-31-11-9-17(16)12-24(31)25(30-26(32)23-6-4-18(27)14-29-23)20-8-10-28-22-7-5-19(33-2)13-21(20)22/h3-8,10,13-14,16-17,24-25H,1,9,11-12,15H2,2H3,(H,30,32)/t16?,17?,24?,25-/m0/s1
• InChIKey: APFZUNDKKLNDFQ-ZWNNSKJJSA-N
• XLogP: 4.77
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide?

The IUPAC name of 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide (CID 163297584) is 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide is C=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccc(Br)cn1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide?

The InChIKey is APFZUNDKKLNDFQ-ZWNNSKJJSA-N. The full InChI is InChI=1S/C26H27BrN4O2/c1-3-16-15-31-11-9-17(16)12-24(31)25(30-26(32)23-6-4-18(27)14-29-23)20-8-10-28-22-7-5-19(33-2)13-21(20)22/h3-8,10,13-14,16-17,24-25H,1,9,11-12,15H2,2H3,(H,30,32)/t16?,17?,24?,25-/m0/s1.

What are the key properties of 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide?

5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 163297584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).