4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline

C33H39N5O2 — CID 127048982

About 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline

4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline (PubChem CID 127048982) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline
• PubChem CID: 127048982
• Molecular Formula: C33H39N5O2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.31
• IUPAC Name: 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(CCCc2ccccc2)nn1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C33H39N5O2/c1-3-25-22-37-18-14-26(25)20-32(37)33(29-13-16-34-31-12-11-28(39-2)21-30(29)31)40-19-15-27-23-38(36-35-27)17-7-10-24-8-5-4-6-9-24/h3-6,8-9,11-13,16,21,23,25-26,32-33H,1,7,10,14-15,17-20,22H2,2H3/t25-,26-,32+,33+/m0/s1
• InChIKey: UZFCNSRGNUWCND-PKEWHSBVSA-N
• XLogP: 5.66
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline?

The IUPAC name of 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline (CID 127048982) is 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(CCCc2ccccc2)nn1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline?

The InChIKey is UZFCNSRGNUWCND-PKEWHSBVSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-3-25-22-37-18-14-26(25)20-32(37)33(29-13-16-34-31-12-11-28(39-2)21-30(29)31)40-19-15-27-23-38(36-35-27)17-7-10-24-8-5-4-6-9-24/h3-6,8-9,11-13,16,21,23,25-26,32-33H,1,7,10,14-15,17-20,22H2,2H3/t25-,26-,32+,33+/m0/s1.

What are the key properties of 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline?

4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline has a molecular weight of 537.71 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[1-(3-phenylpropyl)triazol-4-yl]ethoxy]methyl]-6-methoxyquinoline is sourced from PubChem (CID 127048982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).