3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C33H30F6N4O3 — CID 162678740

About 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 162678740) has the molecular formula C33H30F6N4O3 and a molecular weight of 644.62 g/mol. Its IUPAC name is 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
• PubChem CID: 162678740
• Molecular Formula: C33H30F6N4O3
• Molecular Weight: 644.62 g/mol
• Exact Mass: 644.22
• IUPAC Name: 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
• SMILES: C=CC1CN2CCC1CC2[C@@H](Nc1c(N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C33H30F6N4O3/c1-4-17-16-43-10-8-18(17)11-26(43)27(23-7-9-40-25-6-5-22(46-3)15-24(23)25)41-28-29(31(45)30(28)44)42(2)21-13-19(32(34,35)36)12-20(14-21)33(37,38)39/h4-7,9,12-15,17-18,26-27,41H,1,8,10-11,16H2,2-3H3/t17?,18?,26?,27-/m0/s1
• InChIKey: FDEPTVHIKKJYGA-XRLDEAGASA-N
• XLogP: 6.69
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 162678740) is 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is C=CC1CN2CCC1CC2[C@@H](Nc1c(N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?

The InChIKey is FDEPTVHIKKJYGA-XRLDEAGASA-N. The full InChI is InChI=1S/C33H30F6N4O3/c1-4-17-16-43-10-8-18(17)11-26(43)27(23-7-9-40-25-6-5-22(46-3)15-24(23)25)41-28-29(31(45)30(28)44)42(2)21-13-19(32(34,35)36)12-20(14-21)33(37,38)39/h4-7,9,12-15,17-18,26-27,41H,1,8,10-11,16H2,2-3H3/t17?,18?,26?,27-/m0/s1.

What are the key properties of 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?

3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 644.62 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162678740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).