2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate

C25H34N2O4S — CID 122225273

About 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate

2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate (PubChem CID 122225273) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate.

Molecular Properties

• Compound Name: 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate
• PubChem CID: 122225273
• Molecular Formula: C25H34N2O4S
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.22
• IUPAC Name: 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate
• SMILES: CCC(=O)OCCSCC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C25H34N2O4S/c1-3-24(28)31-11-13-32-12-8-18-16-27-10-7-17(18)14-23(27)25(29)20-6-9-26-22-5-4-19(30-2)15-21(20)22/h4-6,9,15,17-18,23,25,29H,3,7-8,10-14,16H2,1-2H3/t17-,18-,23+,25-/m0/s1
• InChIKey: IPUKDWJROFDSDS-RQDMQHKKSA-N
• XLogP: 4.06
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate?

The IUPAC name of 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate (CID 122225273) is 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate.

What is the SMILES notation for 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate?

The canonical SMILES for 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate is CCC(=O)OCCSCC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate?

The InChIKey is IPUKDWJROFDSDS-RQDMQHKKSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-3-24(28)31-11-13-32-12-8-18-16-27-10-7-17(18)14-23(27)25(29)20-6-9-26-22-5-4-19(30-2)15-21(20)22/h4-6,9,15,17-18,23,25,29H,3,7-8,10-14,16H2,1-2H3/t17-,18-,23+,25-/m0/s1.

What are the key properties of 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate?

2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate has a molecular weight of 458.62 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3R,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl propanoate is sourced from PubChem (CID 122225273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).