[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate

C26H27N3O2 — CID 23247897

About [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate (PubChem CID 23247897) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
• PubChem CID: 23247897
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Nc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C26H27N3O2/c1-2-18-17-29-15-13-19(18)16-24(29)25(31-26(30)28-20-8-4-3-5-9-20)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18-19,24-25H,1,13,15-17H2,(H,28,30)/t18-,19-,24+,25-/m0/s1
• InChIKey: UFTLXSLCLFNLQY-XDESJKQVSA-N
• XLogP: 5.42
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate?

The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate (CID 23247897) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate.

What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate?

The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Nc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate?

The InChIKey is UFTLXSLCLFNLQY-XDESJKQVSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-2-18-17-29-15-13-19(18)16-24(29)25(31-26(30)28-20-8-4-3-5-9-20)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18-19,24-25H,1,13,15-17H2,(H,28,30)/t18-,19-,24+,25-/m0/s1.

What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate?

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate has a molecular weight of 413.52 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate is sourced from PubChem (CID 23247897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).