1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine

C51H55N6O4+ — CID 102147745

About 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine

1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine (PubChem CID 102147745) has the molecular formula C51H55N6O4+ and a molecular weight of 816.04 g/mol. Its IUPAC name is 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine.

Molecular Properties

• Compound Name: 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
• PubChem CID: 102147745
• Molecular Formula: C51H55N6O4+
• Molecular Weight: 816.04 g/mol
• Exact Mass: 815.43
• IUPAC Name: 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
• SMILES: C=CC[N@@+]12CC[C@@H](C[C@@H]1[C@@H](Oc1nnc(O[C@@H](c3ccnc4ccc(OC)cc34)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c3ccccc13)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2
• InChI: InChI=1S/C51H55N6O4/c1-6-24-57-25-20-35(33(8-3)31-57)27-47(57)49(39-18-22-53-45-16-14-37(59-5)29-43(39)45)61-51-41-12-10-9-11-40(41)50(54-55-51)60-48(46-26-34-19-23-56(46)30-32(34)7-2)38-17-21-52-44-15-13-36(58-4)28-42(38)44/h6-18,21-22,28-29,32-35,46-49H,1-3,19-20,23-27,30-31H2,4-5H3/q+1/t32-,33-,34-,35-,46+,47+,48-,49-,57-/m0/s1
• InChIKey: PUWSBOSKIYOTAO-BPHMWNGPSA-N
• XLogP: 9.48
• TPSA: 91.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.04
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?

The IUPAC name of 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine (CID 102147745) is 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine.

What is the SMILES notation for 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?

The canonical SMILES for 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine is C=CC[N@@+]12CC[C@@H](C[C@@H]1[C@@H](Oc1nnc(O[C@@H](c3ccnc4ccc(OC)cc34)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c3ccccc13)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2.

What is the InChIKey of 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?

The InChIKey is PUWSBOSKIYOTAO-BPHMWNGPSA-N. The full InChI is InChI=1S/C51H55N6O4/c1-6-24-57-25-20-35(33(8-3)31-57)27-47(57)49(39-18-22-53-45-16-14-37(59-5)29-43(39)45)61-51-41-12-10-9-11-40(41)50(54-55-51)60-48(46-26-34-19-23-56(46)30-32(34)7-2)38-17-21-52-44-15-13-36(58-4)28-42(38)44/h6-18,21-22,28-29,32-35,46-49H,1-3,19-20,23-27,30-31H2,4-5H3/q+1/t32-,33-,34-,35-,46+,47+,48-,49-,57-/m0/s1.

What are the key properties of 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?

1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine has a molecular weight of 816.04 g/mol, XLogP of 9.48, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(1R,2R,4S,5R)-5-ethenyl-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine is sourced from PubChem (CID 102147745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).