[(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate

C35H30F17N3O3 — CID 101245504

IUPAC[(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate
SMILESCOc1ccc2nccc([C@@H](OC(=O)c3ccc(N)cc3)[C@@H]3C[C@@H]4CCN3C[C@@H]4CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c1
InChIInChI=1S/C35H30F17N3O3/c1-57-21-6-7-24-23(15-21)22(9-12-54-24)26(58-27(56)17-2-4-20(53)5-3-17)25-14-18-10-13-55(25)16-19(18)8-11-28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h2-7,9,12,15,18-19,25-26H,8,10-11,13-14,16,53H2,1H3/t18-,19-,25-,26+/m0/s1
InChIKeyJJZQMRNHUVDZRU-QSCAOHDJSA-N
MW863.61 g/mol
LogP10.22
Rot. Bonds14

About [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate

[(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate (PubChem CID 101245504) has the molecular formula C35H30F17N3O3 and a molecular weight of 863.61 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate
PubChem CID101245504
Molecular FormulaC35H30F17N3O3
Molecular Weight863.61 g/mol
Exact Mass863.20
IUPAC Name[(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate
SMILESCOc1ccc2nccc([C@@H](OC(=O)c3ccc(N)cc3)[C@@H]3C[C@@H]4CCN3C[C@@H]4CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c1
InChIInChI=1S/C35H30F17N3O3/c1-57-21-6-7-24-23(15-21)22(9-12-54-24)26(58-27(56)17-2-4-20(53)5-3-17)25-14-18-10-13-55(25)16-19(18)8-11-28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h2-7,9,12,15,18-19,25-26H,8,10-11,13-14,16,53H2,1H3/t18-,19-,25-,26+/m0/s1
InChIKeyJJZQMRNHUVDZRU-QSCAOHDJSA-N
XLogP10.22
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.61
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate with MolForge

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Related Compounds

[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate
CID 18635142
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
CID 44784046
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate
CID 143765540
[(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 122402181
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 88731876
4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-phenylcarbamate
CID 58077532
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline
CID 68741566
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline;4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline
CID 162023827
4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate
CID 21020469

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate (CID 101245504) is [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate is COc1ccc2nccc([C@@H](OC(=O)c3ccc(N)cc3)[C@@H]3C[C@@H]4CCN3C[C@@H]4CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c1.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate?
The InChIKey is JJZQMRNHUVDZRU-QSCAOHDJSA-N. The full InChI is InChI=1S/C35H30F17N3O3/c1-57-21-6-7-24-23(15-21)22(9-12-54-24)26(58-27(56)17-2-4-20(53)5-3-17)25-14-18-10-13-55(25)16-19(18)8-11-28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h2-7,9,12,15,18-19,25-26H,8,10-11,13-14,16,53H2,1H3/t18-,19-,25-,26+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate?
[(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate has a molecular weight of 863.61 g/mol, XLogP of 10.22, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-aminobenzoate is sourced from PubChem (CID 101245504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).