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

C21H24N2O2S — CID 11501540

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
InChIInChI=1S/C21H24N2O2S/c24-21(25-18-14-22-10-7-16(18)8-11-22)23-12-9-15-4-1-2-5-17(15)20(23)19-6-3-13-26-19/h1-6,13,16,18,20H,7-12,14H2/t18-,20?/m0/s1
InChIKeyGVMGFZJINUTVNQ-LROBGIAVSA-N
MW368.50 g/mol
LogP3.93
Rot. Bonds2

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11501540) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11501540
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
InChIInChI=1S/C21H24N2O2S/c24-21(25-18-14-22-10-7-16(18)8-11-22)23-12-9-15-4-1-2-5-17(15)20(23)19-6-3-13-26-19/h1-6,13,16,18,20H,7-12,14H2/t18-,20?/m0/s1
InChIKeyGVMGFZJINUTVNQ-LROBGIAVSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11501540) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GVMGFZJINUTVNQ-LROBGIAVSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-21(25-18-14-22-10-7-16(18)8-11-22)23-12-9-15-4-1-2-5-17(15)20(23)19-6-3-13-26-19/h1-6,13,16,18,20H,7-12,14H2/t18-,20?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11501540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).