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

C24H28N2O2 — CID 11718570

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c27-24(28-23-17-25-13-10-20(23)11-14-25)26-15-12-19-8-4-5-9-21(19)22(26)16-18-6-2-1-3-7-18/h1-9,20,22-23H,10-17H2/t22?,23-/m0/s1
InChIKeyQVJDPQPQRZODAN-WCSIJFPASA-N
MW376.50 g/mol
LogP4.06
Rot. Bonds3

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11718570) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11718570
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c27-24(28-23-17-25-13-10-20(23)11-14-25)26-15-12-19-8-4-5-9-21(19)22(26)16-18-6-2-1-3-7-18/h1-9,20,22-23H,10-17H2/t22?,23-/m0/s1
InChIKeyQVJDPQPQRZODAN-WCSIJFPASA-N
XLogP4.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11718570) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QVJDPQPQRZODAN-WCSIJFPASA-N. The full InChI is InChI=1S/C24H28N2O2/c27-24(28-23-17-25-13-10-20(23)11-14-25)26-15-12-19-8-4-5-9-21(19)22(26)16-18-6-2-1-3-7-18/h1-9,20,22-23H,10-17H2/t22?,23-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.06, 3 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-benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11718570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).