4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol

C35H31ClN4O2 — CID 102197560

About 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol

4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (PubChem CID 102197560) has the molecular formula C35H31ClN4O2 and a molecular weight of 575.11 g/mol. Its IUPAC name is 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
• PubChem CID: 102197560
• Molecular Formula: C35H31ClN4O2
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.21
• IUPAC Name: 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(O)cc12
• InChI: InChI=1S/C35H31ClN4O2/c1-2-22-21-40-18-16-25(22)19-30(40)32(27-15-17-37-29-14-13-26(41)20-28(27)29)42-35-31(23-9-5-3-6-10-23)33(36)38-34(39-35)24-11-7-4-8-12-24/h2-15,17,20,22,25,30,32,41H,1,16,18-19,21H2/t22-,25-,30-,32+/m0/s1
• InChIKey: WZZNPTUYMWZSTN-VCAVFABISA-N
• XLogP: 7.73
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

The IUPAC name of 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (CID 102197560) is 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

What is the SMILES notation for 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

The canonical SMILES for 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(O)cc12.

What is the InChIKey of 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

The InChIKey is WZZNPTUYMWZSTN-VCAVFABISA-N. The full InChI is InChI=1S/C35H31ClN4O2/c1-2-22-21-40-18-16-25(22)19-30(40)32(27-15-17-37-29-14-13-26(41)20-28(27)29)42-35-31(23-9-5-3-6-10-23)33(36)38-34(39-35)24-11-7-4-8-12-24/h2-15,17,20,22,25,30,32,41H,1,16,18-19,21H2/t22-,25-,30-,32+/m0/s1.

What are the key properties of 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol has a molecular weight of 575.11 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is sourced from PubChem (CID 102197560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).