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

C23H26N2O2 — CID 6098192

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m1/s1
InChIKeyFBOUYBDGKBSUES-FGZHOGPDSA-N
MW362.47 g/mol
LogP3.86
Rot. Bonds2

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 6098192) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID6098192
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m1/s1
InChIKeyFBOUYBDGKBSUES-FGZHOGPDSA-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 [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-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 [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 6098192) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FBOUYBDGKBSUES-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-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 [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 6098192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).