1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea

C42H52FN4O2+ — CID 162397246

About 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea

1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 162397246) has the molecular formula C42H52FN4O2+ and a molecular weight of 663.90 g/mol. Its IUPAC name is 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea
• PubChem CID: 162397246
• Molecular Formula: C42H52FN4O2+
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.41
• IUPAC Name: 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea
• SMILES: C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2cc(OC)ccc12
• InChI: InChI=1S/C42H51FN4O2/c1-9-28-26-47(25-27-20-30(41(2,3)4)23-31(21-27)42(5,6)7)19-17-29(28)22-38(47)39(46-40(48)45-33-12-10-32(43)11-13-33)36-16-18-44-37-24-34(49-8)14-15-35(36)37/h9-16,18,20-21,23-24,28-29,38-39H,1,17,19,22,25-26H2,2-8H3,(H-,45,46,48)/p+1/t28-,29-,38+,39-,47+/m0/s1
• InChIKey: VNGXMUXPSJPNOF-AXPYNGBASA-O
• XLogP: 9.45
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea (CID 162397246) is 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea is C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2cc(OC)ccc12.

What is the InChIKey of 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?

The InChIKey is VNGXMUXPSJPNOF-AXPYNGBASA-O. The full InChI is InChI=1S/C42H51FN4O2/c1-9-28-26-47(25-27-20-30(41(2,3)4)23-31(21-27)42(5,6)7)19-17-29(28)22-38(47)39(46-40(48)45-33-12-10-32(43)11-13-33)36-16-18-44-37-24-34(49-8)14-15-35(36)37/h9-16,18,20-21,23-24,28-29,38-39H,1,17,19,22,25-26H2,2-8H3,(H-,45,46,48)/p+1/t28-,29-,38+,39-,47+/m0/s1.

What are the key properties of 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?

1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 663.90 g/mol, XLogP of 9.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(7-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 162397246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).