[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H24N2O2 — CID 163867204

IUPAC[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1C2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(26-20-15-23-12-10-18(20)14-23)24-13-11-16-6-4-5-9-19(16)21(24)17-7-2-1-3-8-17/h1-9,18,20-21H,10-15H2/t18?,20-,21-/m0/s1
InChIKeyPHQXMMDXSLRHNV-LLQWEQGGSA-N
MW348.45 g/mol
LogP3.47
Rot. Bonds2

About [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 163867204) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID163867204
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1C2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(26-20-15-23-12-10-18(20)14-23)24-13-11-16-6-4-5-9-19(16)21(24)17-7-2-1-3-8-17/h1-9,18,20-21H,10-15H2/t18?,20-,21-/m0/s1
InChIKeyPHQXMMDXSLRHNV-LLQWEQGGSA-N
XLogP3.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

Solifenacin
CID 154059
(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
1-Cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11595794
4-Phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11674955
1-Phenyl-1,3-dihydro-isoindole-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11695960

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 163867204) is [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1C2)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PHQXMMDXSLRHNV-LLQWEQGGSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-22(26-20-15-23-12-10-18(20)14-23)24-13-11-16-6-4-5-9-19(16)21(24)17-7-2-1-3-8-17/h1-9,18,20-21H,10-15H2/t18?,20-,21-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 163867204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).