3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C41H53N3O9 — CID 118715929

About 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 118715929) has the molecular formula C41H53N3O9 and a molecular weight of 731.89 g/mol. Its IUPAC name is 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• PubChem CID: 118715929
• Molecular Formula: C41H53N3O9
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.38
• IUPAC Name: 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES: C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OCC(=O)OCCCN(C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C41H53N3O9/c1-7-29-26-44-19-15-30(29)24-35(44)40(32-14-16-42-34-12-11-31(47-3)25-33(32)34)53-27-39(46)52-21-9-18-43(2)17-8-20-51-38(45)13-10-28-22-36(48-4)41(50-6)37(23-28)49-5/h7,10-14,16,22-23,25,29-30,35,40H,1,8-9,15,17-21,24,26-27H2,2-6H3/b13-10+/t29-,30+,35+,40-/m1/s1
• InChIKey: NUDXKXVBWYDILJ-OZCODRHQSA-N
• XLogP: 5.74
• TPSA: 118.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The IUPAC name of 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 118715929) is 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The canonical SMILES for 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OCC(=O)OCCCN(C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The InChIKey is NUDXKXVBWYDILJ-OZCODRHQSA-N. The full InChI is InChI=1S/C41H53N3O9/c1-7-29-26-44-19-15-30(29)24-35(44)40(32-14-16-42-34-12-11-31(47-3)25-33(32)34)53-27-39(46)52-21-9-18-43(2)17-8-20-51-38(45)13-10-28-22-36(48-4)41(50-6)37(23-28)49-5/h7,10-14,16,22-23,25,29-30,35,40H,1,8-9,15,17-21,24,26-27H2,2-6H3/b13-10+/t29-,30+,35+,40-/m1/s1.

What are the key properties of 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 731.89 g/mol, XLogP of 5.74, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 118715929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).