(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C48H52F4N4O4+2 — CID 130286695

IUPAC(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1C[N@+]2(Cc3c(F)c(F)c(C[N@@+]45CC[C@@H](C[C@H]4[C@H](O)c4ccnc6ccc(OC)cc46)[C@@H](C=C)C5)c(F)c3F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C48H52F4N4O4/c1-5-27-23-55(17-13-29(27)19-41(55)47(57)33-11-15-53-39-9-7-31(59-3)21-35(33)39)25-37-43(49)45(51)38(46(52)44(37)50)26-56-18-14-30(28(6-2)24-56)20-42(56)48(58)34-12-16-54-40-10-8-32(60-4)22-36(34)40/h5-12,15-16,21-22,27-30,41-42,47-48,57-58H,1-2,13-14,17-20,23-26H2,3-4H3/q+2/t27-,28-,29-,30-,41-,42-,47+,48+,55-,56-/m0/s1
InChIKeyQQWSJUNSYVHLBJ-WAZVAAIBSA-N
MW824.96 g/mol
LogP8.65
Rot. Bonds12

About (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 130286695) has the molecular formula C48H52F4N4O4+2 and a molecular weight of 824.96 g/mol. Its IUPAC name is (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID130286695
Molecular FormulaC48H52F4N4O4+2
Molecular Weight824.96 g/mol
Exact Mass824.39
IUPAC Name(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1C[N@+]2(Cc3c(F)c(F)c(C[N@@+]45CC[C@@H](C[C@H]4[C@H](O)c4ccnc6ccc(OC)cc46)[C@@H](C=C)C5)c(F)c3F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C48H52F4N4O4/c1-5-27-23-55(17-13-29(27)19-41(55)47(57)33-11-15-53-39-9-7-31(59-3)21-35(33)39)25-37-43(49)45(51)38(46(52)44(37)50)26-56-18-14-30(28(6-2)24-56)20-42(56)48(58)34-12-16-54-40-10-8-32(60-4)22-36(34)40/h5-12,15-16,21-22,27-30,41-42,47-48,57-58H,1-2,13-14,17-20,23-26H2,3-4H3/q+2/t27-,28-,29-,30-,41-,42-,47+,48+,55-,56-/m0/s1
InChIKeyQQWSJUNSYVHLBJ-WAZVAAIBSA-N
XLogP8.65
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 130286695) is (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1C[N@+]2(Cc3c(F)c(F)c(C[N@@+]45CC[C@@H](C[C@H]4[C@H](O)c4ccnc6ccc(OC)cc46)[C@@H](C=C)C5)c(F)c3F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is QQWSJUNSYVHLBJ-WAZVAAIBSA-N. The full InChI is InChI=1S/C48H52F4N4O4/c1-5-27-23-55(17-13-29(27)19-41(55)47(57)33-11-15-53-39-9-7-31(59-3)21-35(33)39)25-37-43(49)45(51)38(46(52)44(37)50)26-56-18-14-30(28(6-2)24-56)20-42(56)48(58)34-12-16-54-40-10-8-32(60-4)22-36(34)40/h5-12,15-16,21-22,27-30,41-42,47-48,57-58H,1-2,13-14,17-20,23-26H2,3-4H3/q+2/t27-,28-,29-,30-,41-,42-,47+,48+,55-,56-/m0/s1.
What are the key properties of (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 824.96 g/mol, XLogP of 8.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-[[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2,3,5,6-tetrafluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 130286695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).