[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate

C34H37N5O5 — CID 122185371

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate (PubChem CID 122185371) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate
• PubChem CID: 122185371
• Molecular Formula: C34H37N5O5
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.28
• IUPAC Name: [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(C)NC(=O)c1cn(CC)c2ncccc2c1=O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C34H37N5O5/c1-5-21-18-39-15-12-22(21)16-29(39)31(24-11-14-35-28-10-9-23(43-4)17-26(24)28)44-34(42)20(3)37-33(41)27-19-38(6-2)32-25(30(27)40)8-7-13-36-32/h5,7-11,13-14,17,19-22,29,31H,1,6,12,15-16,18H2,2-4H3,(H,37,41)/t20?,21-,22-,29-,31+/m0/s1
• InChIKey: IWCYPXLNTGYSFD-QMQKCFPHSA-N
• XLogP: 4.27
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate?

The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate (CID 122185371) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate.

What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate?

The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(C)NC(=O)c1cn(CC)c2ncccc2c1=O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate?

The InChIKey is IWCYPXLNTGYSFD-QMQKCFPHSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-5-21-18-39-15-12-22(21)16-29(39)31(24-11-14-35-28-10-9-23(43-4)17-26(24)28)44-34(42)20(3)37-33(41)27-19-38(6-2)32-25(30(27)40)8-7-13-36-32/h5,7-11,13-14,17,19-22,29,31H,1,6,12,15-16,18H2,2-4H3,(H,37,41)/t20?,21-,22-,29-,31+/m0/s1.

What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate?

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate has a molecular weight of 595.70 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(1-ethyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 122185371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).