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

C23H26N2O2 — CID 11674955

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C23H26N2O2/c26-23(27-22-16-24-12-10-18(22)11-13-24)25-14-19-8-4-5-9-20(19)21(15-25)17-6-2-1-3-7-17/h1-9,18,21-22H,10-16H2/t21?,22-/m0/s1
InChIKeyIXGRKPFGSCOIIW-KEKNWZKVSA-N
MW362.47 g/mol
LogP3.86
Rot. Bonds2

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11674955) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11674955
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C23H26N2O2/c26-23(27-22-16-24-12-10-18(22)11-13-24)25-14-19-8-4-5-9-20(19)21(15-25)17-6-2-1-3-7-17/h1-9,18,21-22H,10-16H2/t21?,22-/m0/s1
InChIKeyIXGRKPFGSCOIIW-KEKNWZKVSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-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-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11674955) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IXGRKPFGSCOIIW-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-23(27-22-16-24-12-10-18(22)11-13-24)25-14-19-8-4-5-9-20(19)21(15-25)17-6-2-1-3-7-17/h1-9,18,21-22H,10-16H2/t21?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11674955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).