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

C23H32N2O2 — CID 11595794

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C23H32N2O2/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/h4-6,9,18-19,21-22H,1-3,7-8,10-16H2/t21-,22?/m0/s1
InChIKeyFCXWHPXCAHMELT-HMTLIYDFSA-N
MW368.52 g/mol
LogP4.40
Rot. Bonds2

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11595794) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11595794
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C23H32N2O2/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/h4-6,9,18-19,21-22H,1-3,7-8,10-16H2/t21-,22?/m0/s1
InChIKeyFCXWHPXCAHMELT-HMTLIYDFSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Solifenacin
CID 154059
Solifenacin Succinate
CID 216457
(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
Benzhydryl-carbamic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 10497101
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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate
CID 59591029
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11595794) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FCXWHPXCAHMELT-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H32N2O2/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/h4-6,9,18-19,21-22H,1-3,7-8,10-16H2/t21-,22?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 4.40, 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] 1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11595794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).