6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline

C32H32N6O — CID 155519031

About 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline

6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline (PubChem CID 155519031) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline.

Molecular Properties

• Compound Name: 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline
• PubChem CID: 155519031
• Molecular Formula: C32H32N6O
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.26
• IUPAC Name: 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline
• SMILES: C=CCC1CN2CCC1CC2[C@@H](c1ccnc2ccc(OC)cc12)n1cc(-c2ccc3ccccc3n2)nn1
• InChI: InChI=1S/C32H32N6O/c1-3-6-23-19-37-16-14-22(23)17-31(37)32(25-13-15-33-28-12-10-24(39-2)18-26(25)28)38-20-30(35-36-38)29-11-9-21-7-4-5-8-27(21)34-29/h3-5,7-13,15,18,20,22-23,31-32H,1,6,14,16-17,19H2,2H3/t22?,23?,31?,32-/m1/s1
• InChIKey: GZAXFHAMFSNDFY-DNFCSQGASA-N
• XLogP: 5.93
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline?

The IUPAC name of 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline (CID 155519031) is 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline.

What is the SMILES notation for 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline?

The canonical SMILES for 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline is C=CCC1CN2CCC1CC2[C@@H](c1ccnc2ccc(OC)cc12)n1cc(-c2ccc3ccccc3n2)nn1.

What is the InChIKey of 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline?

The InChIKey is GZAXFHAMFSNDFY-DNFCSQGASA-N. The full InChI is InChI=1S/C32H32N6O/c1-3-6-23-19-37-16-14-22(23)17-31(37)32(25-13-15-33-28-12-10-24(39-2)18-26(25)28)38-20-30(35-36-38)29-11-9-21-7-4-5-8-27(21)34-29/h3-5,7-13,15,18,20,22-23,31-32H,1,6,14,16-17,19H2,2H3/t22?,23?,31?,32-/m1/s1.

What are the key properties of 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline?

6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline has a molecular weight of 516.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-4-[(R)-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)-(4-quinolin-2-yltriazol-1-yl)methyl]quinoline is sourced from PubChem (CID 155519031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).