(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate

C34H40N2O5 — CID 11364954

About (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate

(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate (PubChem CID 11364954) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate
• PubChem CID: 11364954
• Molecular Formula: C34H40N2O5
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.29
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate
• SMILES: C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.CC[C@H](C(=O)[O-])C1=CCc2cc(OC)ccc21
• InChI: InChI=1S/C20H24N2O2.C14H16O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-11(14(15)16)13-6-4-9-8-10(17-2)5-7-12(9)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;5-8,11H,3-4H2,1-2H3,(H,15,16)/t13-,14-,19-,20+;11-/m00/s1
• InChIKey: GUYPEHCHPFKZLO-HVCZZGMFSA-N
• XLogP: 3.17
• TPSA: 96.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate?

The IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate (CID 11364954) is (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate.

What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate?

The canonical SMILES for (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate is C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.CC[C@H](C(=O)[O-])C1=CCc2cc(OC)ccc21.

What is the InChIKey of (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate?

The InChIKey is GUYPEHCHPFKZLO-HVCZZGMFSA-N. The full InChI is InChI=1S/C20H24N2O2.C14H16O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-11(14(15)16)13-6-4-9-8-10(17-2)5-7-12(9)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;5-8,11H,3-4H2,1-2H3,(H,15,16)/t13-,14-,19-,20+;11-/m00/s1.

What are the key properties of (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate?

(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate has a molecular weight of 556.70 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate is sourced from PubChem (CID 11364954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).