[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate

C23H26N2O3 — CID 170838401

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)[N+]1([O-])CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c26-23(28-21-16-24-13-10-18(21)11-14-24)25(27)15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-,25?/m0/s1
InChIKeyMKBXDEJKLYUOQP-NTETXRHWSA-N
MW378.47 g/mol
LogP3.88
Rot. Bonds2

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate (PubChem CID 170838401) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
PubChem CID170838401
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)[N+]1([O-])CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c26-23(28-21-16-24-13-10-18(21)11-14-24)25(27)15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-,25?/m0/s1
InChIKeyMKBXDEJKLYUOQP-NTETXRHWSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate with MolForge

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 11695960
potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid
CID 44632796
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
CID 170615715
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71749342
1-azabicyclo[2.2.2]octan-3-yl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266283
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
(2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone
CID 155742009
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate (CID 170838401) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)[N+]1([O-])CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The InChIKey is MKBXDEJKLYUOQP-NTETXRHWSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-23(28-21-16-24-13-10-18(21)11-14-24)25(27)15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-,25?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate is sourced from PubChem (CID 170838401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).