methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate

C24H28N2O4 — CID 10525520

About methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate

methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate (PubChem CID 10525520) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate
• PubChem CID: 10525520
• Molecular Formula: C24H28N2O4
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.20
• IUPAC Name: methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate
• SMILES: COC(=O)/C=C/C=C\[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C24H28N2O4/c1-29-18-7-8-21-20(14-18)19(9-11-25-21)24(28)22-13-16-10-12-26(22)15-17(16)5-3-4-6-23(27)30-2/h3-9,11,14,16-17,22,24,28H,10,12-13,15H2,1-2H3/b5-3-,6-4+/t16-,17-,22+,24-/m0/s1
• InChIKey: FEWLIEIHWZNOIX-FQHCRDNSSA-N
• XLogP: 3.27
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate?

The IUPAC name of methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate (CID 10525520) is methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate?

The canonical SMILES for methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C\[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate?

The InChIKey is FEWLIEIHWZNOIX-FQHCRDNSSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-29-18-7-8-21-20(14-18)19(9-11-25-21)24(28)22-13-16-10-12-26(22)15-17(16)5-3-4-6-23(27)30-2/h3-9,11,14,16-17,22,24,28H,10,12-13,15H2,1-2H3/b5-3-,6-4+/t16-,17-,22+,24-/m0/s1.

What are the key properties of methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate?

methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate has a molecular weight of 408.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate is sourced from PubChem (CID 10525520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).