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

C23H28N2O2 — CID 170615715

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1.c1ccccc1
InChIInChI=1S/C17H22N2O2.C6H6/c20-17(21-16-12-18-8-5-14(16)6-9-18)19-10-7-13-3-1-2-4-15(13)11-19;1-2-4-6-5-3-1/h1-4,14,16H,5-12H2;1-6H/t16-;/m0./s1
InChIKeyQABBTFOJWLAFBA-NTISSMGPSA-N
MW364.49 g/mol
LogP3.96
Rot. Bonds1

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene (PubChem CID 170615715) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
PubChem CID170615715
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1.c1ccccc1
InChIInChI=1S/C17H22N2O2.C6H6/c20-17(21-16-12-18-8-5-14(16)6-9-18)19-10-7-13-3-1-2-4-15(13)11-19;1-2-4-6-5-3-1/h1-4,14,16H,5-12H2;1-6H/t16-;/m0./s1
InChIKeyQABBTFOJWLAFBA-NTISSMGPSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 11695960
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717990
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143705264
2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71749342
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 155397543
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene (CID 170615715) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene is O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1.c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene?
The InChIKey is QABBTFOJWLAFBA-NTISSMGPSA-N. The full InChI is InChI=1S/C17H22N2O2.C6H6/c20-17(21-16-12-18-8-5-14(16)6-9-18)19-10-7-13-3-1-2-4-15(13)11-19;1-2-4-6-5-3-1/h1-4,14,16H,5-12H2;1-6H/t16-;/m0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene has a molecular weight of 364.49 g/mol, XLogP of 3.96, 1 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] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene is sourced from PubChem (CID 170615715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).