(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid

C23H26N2O2 — CID 71140907

IUPAC(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2[C@]1(c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C23H26N2O2/c26-22(27)25-15-12-17-6-4-5-9-20(17)23(25,19-7-2-1-3-8-19)21-16-24-13-10-18(21)11-14-24/h1-9,18,21H,10-16H2,(H,26,27)/t21?,23-/m1/s1
InChIKeyAMYAYNDJPMOOFB-JFGZAKSSSA-N
MW362.47 g/mol
LogP3.81
Rot. Bonds2

About (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid

(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid (PubChem CID 71140907) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid
PubChem CID71140907
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2[C@]1(c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C23H26N2O2/c26-22(27)25-15-12-17-6-4-5-9-20(17)23(25,19-7-2-1-3-8-19)21-16-24-13-10-18(21)11-14-24/h1-9,18,21H,10-16H2,(H,26,27)/t21?,23-/m1/s1
InChIKeyAMYAYNDJPMOOFB-JFGZAKSSSA-N
XLogP3.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid (CID 71140907) is (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccccc2[C@]1(c1ccccc1)C1CN2CCC1CC2.
What is the InChIKey of (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid?
The InChIKey is AMYAYNDJPMOOFB-JFGZAKSSSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-22(27)25-15-12-17-6-4-5-9-20(17)23(25,19-7-2-1-3-8-19)21-16-24-13-10-18(21)11-14-24/h1-9,18,21H,10-16H2,(H,26,27)/t21?,23-/m1/s1.
What are the key properties of (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid?
(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 71140907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).