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

C23H26N2O3 — CID 11610557

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
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-ORFBVSJDSA-N
MW378.47 g/mol
LogP3.36
Rot. Bonds2

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11610557) 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] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11610557
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
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-ORFBVSJDSA-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] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11610557) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 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] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LRNNBJBAUXSVMH-ORFBVSJDSA-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] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 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] 4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11610557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).