1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

C36H35F6N4O2+ — CID 134838910

About 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 134838910) has the molecular formula C36H35F6N4O2+ and a molecular weight of 669.69 g/mol. Its IUPAC name is 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
• PubChem CID: 134838910
• Molecular Formula: C36H35F6N4O2+
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.27
• IUPAC Name: 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
• SMILES: C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C36H34F6N4O2/c1-3-23-21-46(20-22-7-5-4-6-8-22)14-12-24(23)15-32(46)33(29-11-13-43-31-10-9-28(48-2)19-30(29)31)45-34(47)44-27-17-25(35(37,38)39)16-26(18-27)36(40,41)42/h3-11,13,16-19,23-24,32-33H,1,12,14-15,20-21H2,2H3,(H-,44,45,47)/p+1/t23?,24?,32?,33-,46?/m1/s1
• InChIKey: RXHARXQHRQGGQE-OZOBUSMNSA-O
• XLogP: 8.76
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	8.76
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-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (CID 134838910) is 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?

The InChIKey is RXHARXQHRQGGQE-OZOBUSMNSA-O. The full InChI is InChI=1S/C36H34F6N4O2/c1-3-23-21-46(20-22-7-5-4-6-8-22)14-12-24(23)15-32(46)33(29-11-13-43-31-10-9-28(48-2)19-30(29)31)45-34(47)44-27-17-25(35(37,38)39)16-26(18-27)36(40,41)42/h3-11,13,16-19,23-24,32-33H,1,12,14-15,20-21H2,2H3,(H-,44,45,47)/p+1/t23?,24?,32?,33-,46?/m1/s1.

What are the key properties of 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?

1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 669.69 g/mol, XLogP of 8.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134838910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).