4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol

C58H54ClN4O3+ — CID 138521360

IUPAC4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
SMILESC=C[C@H]1C[N+]2(Cc3cc(-c4ccccc4)c(OC(C)(C)C)c(-c4ccccc4)c3)CC[C@H]1C[C@@H]2[C@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(O)cc12
InChIInChI=1S/C58H53ClN4O3/c1-5-39-37-63(36-38-32-47(40-18-10-6-11-19-40)53(66-58(2,3)4)48(33-38)41-20-12-7-13-21-41)31-29-44(39)34-51(63)54(46-28-30-60-50-27-26-45(64)35-49(46)50)65-57-52(42-22-14-8-15-23-42)55(59)61-56(62-57)43-24-16-9-17-25-43/h5-28,30,32-33,35,39,44,51,54H,1,29,31,34,36-37H2,2-4H3/p+1/t39-,44-,51+,54+,63?/m0/s1
InChIKeyGJADBKKYSVHBTM-NFKSAAQISA-O
MW890.55 g/mol
LogP13.96
Rot. Bonds12

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

4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (PubChem CID 138521360) has the molecular formula C58H54ClN4O3+ and a molecular weight of 890.55 g/mol. Its IUPAC name is 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
PubChem CID138521360
Molecular FormulaC58H54ClN4O3+
Molecular Weight890.55 g/mol
Exact Mass889.39
IUPAC Name4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
SMILESC=C[C@H]1C[N+]2(Cc3cc(-c4ccccc4)c(OC(C)(C)C)c(-c4ccccc4)c3)CC[C@H]1C[C@@H]2[C@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(O)cc12
InChIInChI=1S/C58H53ClN4O3/c1-5-39-37-63(36-38-32-47(40-18-10-6-11-19-40)53(66-58(2,3)4)48(33-38)41-20-12-7-13-21-41)31-29-44(39)34-51(63)54(46-28-30-60-50-27-26-45(64)35-49(46)50)65-57-52(42-22-14-8-15-23-42)55(59)61-56(62-57)43-24-16-9-17-25-43/h5-28,30,32-33,35,39,44,51,54H,1,29,31,34,36-37H2,2-4H3/p+1/t39-,44-,51+,54+,63?/m0/s1
InChIKeyGJADBKKYSVHBTM-NFKSAAQISA-O
XLogP13.96
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.55
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol with MolForge

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Related Compounds

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide
CID 146344824
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]-6-methylquinoline
CID 153077345
4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
CID 129255105
4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline
CID 153448492
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
4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 149242996
4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
CID 102233248
4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
CID 22865333
4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
CID 11083027
4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide
CID 71698090
4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
CID 11343917
4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
CID 171157988

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
The IUPAC name of 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (CID 138521360) is 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[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-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
The canonical SMILES for 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is C=C[C@H]1C[N+]2(Cc3cc(-c4ccccc4)c(OC(C)(C)C)c(-c4ccccc4)c3)CC[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-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
The InChIKey is GJADBKKYSVHBTM-NFKSAAQISA-O. The full InChI is InChI=1S/C58H53ClN4O3/c1-5-39-37-63(36-38-32-47(40-18-10-6-11-19-40)53(66-58(2,3)4)48(33-38)41-20-12-7-13-21-41)31-29-44(39)34-51(63)54(46-28-30-60-50-27-26-45(64)35-49(46)50)65-57-52(42-22-14-8-15-23-42)55(59)61-56(62-57)43-24-16-9-17-25-43/h5-28,30,32-33,35,39,44,51,54H,1,29,31,34,36-37H2,2-4H3/p+1/t39-,44-,51+,54+,63?/m0/s1.
What are the key properties of 4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol has a molecular weight of 890.55 g/mol, XLogP of 13.96, 12 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-[(2R,4S,5R)-5-ethenyl-1-[[4-[(2-methylpropan-2-yl)oxy]-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is sourced from PubChem (CID 138521360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).