4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline

C55H48ClN4O2+ — CID 129255087

IUPAC4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
SMILESC=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OC)c(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C55H48ClN4O2/c1-3-38-36-60(35-37-32-46(39-18-8-4-9-19-39)51(61-2)47(33-37)40-20-10-5-11-21-40)31-29-43(38)34-49(60)52(45-28-30-57-48-27-17-16-26-44(45)48)62-55-50(41-22-12-6-13-23-41)53(56)58-54(59-55)42-24-14-7-15-25-42/h3-28,30,32-33,38,43,49,52H,1,29,31,34-36H2,2H3/q+1/t38?,43?,49?,52-,60?/m0/s1
InChIKeyAVMWSXBYDXVLSR-YUYYRXRZSA-N
MW832.47 g/mol
LogP13.09
Rot. Bonds12

About 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline (PubChem CID 129255087) has the molecular formula C55H48ClN4O2+ and a molecular weight of 832.47 g/mol. Its IUPAC name is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
PubChem CID129255087
Molecular FormulaC55H48ClN4O2+
Molecular Weight832.47 g/mol
Exact Mass831.35
IUPAC Name4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
SMILESC=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OC)c(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C55H48ClN4O2/c1-3-38-36-60(35-37-32-46(39-18-8-4-9-19-39)51(61-2)47(33-37)40-20-10-5-11-21-40)31-29-43(38)34-49(60)52(45-28-30-57-48-27-17-16-26-44(45)48)62-55-50(41-22-12-6-13-23-41)53(56)58-54(59-55)42-24-14-7-15-25-42/h3-28,30,32-33,38,43,49,52H,1,29,31,34-36H2,2H3/q+1/t38?,43?,49?,52-,60?/m0/s1
InChIKeyAVMWSXBYDXVLSR-YUYYRXRZSA-N
XLogP13.09
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.47
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
The IUPAC name of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline (CID 129255087) is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline.
What is the SMILES notation for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
The canonical SMILES for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline is C=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OC)c(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
The InChIKey is AVMWSXBYDXVLSR-YUYYRXRZSA-N. The full InChI is InChI=1S/C55H48ClN4O2/c1-3-38-36-60(35-37-32-46(39-18-8-4-9-19-39)51(61-2)47(33-37)40-20-10-5-11-21-40)31-29-43(38)34-49(60)52(45-28-30-57-48-27-17-16-26-44(45)48)62-55-50(41-22-12-6-13-23-41)53(56)58-54(59-55)42-24-14-7-15-25-42/h3-28,30,32-33,38,43,49,52H,1,29,31,34-36H2,2H3/q+1/t38?,43?,49?,52-,60?/m0/s1.
What are the key properties of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline has a molecular weight of 832.47 g/mol, XLogP of 13.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline is sourced from PubChem (CID 129255087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).