[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H26N2O3 — CID 46878242

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1C[C@H](O)c2ccccc2[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21-,22+/m0/s1
InChIKeyLRNNBJBAUXSVMH-FDFHNCONSA-N
MW378.47 g/mol
LogP3.36
Rot. Bonds2

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 46878242) 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] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID46878242
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1C[C@H](O)c2ccccc2[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21-,22+/m0/s1
InChIKeyLRNNBJBAUXSVMH-FDFHNCONSA-N
XLogP3.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

Solifenacin
CID 154059
Solifenacin Succinate
CID 216457
(1R,3'R)-Solifenacin
CID 11155732
Agn-PC-00bqth
CID 9885319
(1R,3'S)-Solifenacin
CID 6098192
(1S,3'S)-Solifenacin
CID 11567493
(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester
CID 44404147
1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11718570
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S,4S)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9842753
1-Cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11595794

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 46878242) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1C[C@H](O)c2ccccc2[C@H]1c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LRNNBJBAUXSVMH-FDFHNCONSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21-,22+/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 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] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 46878242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).