[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate

C26H35N3O3 — CID 164672445

About [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate

[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 164672445) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 164672445
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: C=CC1CN2CCC1CC2[C@H](OC(=O)[C@@H](N)C(C)(C)C)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C26H35N3O3/c1-6-16-15-29-12-10-17(16)13-22(29)23(32-25(30)24(27)26(2,3)4)19-9-11-28-21-8-7-18(31-5)14-20(19)21/h6-9,11,14,16-17,22-24H,1,10,12-13,15,27H2,2-5H3/t16?,17?,22?,23-,24-/m1/s1
• InChIKey: YVUNSVPFUHDEKD-LYBYVYCDSA-N
• XLogP: 4.10
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
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 [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate?

The IUPAC name of [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate (CID 164672445) is [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate.

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

The canonical SMILES for [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate is C=CC1CN2CCC1CC2[C@H](OC(=O)[C@@H](N)C(C)(C)C)c1ccnc2ccc(OC)cc12.

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

The InChIKey is YVUNSVPFUHDEKD-LYBYVYCDSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-6-16-15-29-12-10-17(16)13-22(29)23(32-25(30)24(27)26(2,3)4)19-9-11-28-21-8-7-18(31-5)14-20(19)21/h6-9,11,14,16-17,22-24H,1,10,12-13,15,27H2,2-5H3/t16?,17?,22?,23-,24-/m1/s1.

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

[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 437.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 164672445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).