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

C35H33ClN4O2 — CID 134830957

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

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (PubChem CID 134830957) has the molecular formula C35H33ClN4O2 and a molecular weight of 577.13 g/mol. Its IUPAC name is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
• PubChem CID: 134830957
• Molecular Formula: C35H33ClN4O2
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.23
• IUPAC Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
• SMILES: CC[C@H]1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(O)cc12
• InChI: InChI=1S/C35H33ClN4O2/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/h3-15,17,20,22,25,30,32,41H,2,16,18-19,21H2,1H3/t22-,25?,30+,32-/m0/s1
• InChIKey: CGTZTFJFJQSJKH-UKKLUSPYSA-N
• XLogP: 7.96
• 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	577.13
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (CID 134830957) is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

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

The canonical SMILES for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is CC[C@H]1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(O)cc12.

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

The InChIKey is CGTZTFJFJQSJKH-UKKLUSPYSA-N. The full InChI is InChI=1S/C35H33ClN4O2/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/h3-15,17,20,22,25,30,32,41H,2,16,18-19,21H2,1H3/t22-,25?,30+,32-/m0/s1.

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

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol has a molecular weight of 577.13 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is sourced from PubChem (CID 134830957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).