potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid

C27H32KN2O8+ — CID 44632796

About potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid

potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid (PubChem CID 44632796) has the molecular formula C27H32KN2O8+ and a molecular weight of 551.66 g/mol. Its IUPAC name is potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid
• PubChem CID: 44632796
• Molecular Formula: C27H32KN2O8+
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.18
• IUPAC Name: potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid
• SMILES: O=C(O)C(O)C(O)C(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.[K+]
• InChI: InChI=1S/C23H26N2O2.C4H6O6.K/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;5-1(3(7)8)2(6)4(9)10;/h1-9,18,21-22H,10-16H2;1-2,5-6H,(H,7,8)(H,9,10);/q;;+1/t21-,22-;;/m0../s1
• InChIKey: LMARVKCRHBEMIL-IXOXMDGESA-N
• XLogP: -1.25
• TPSA: 147.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid?

The IUPAC name of potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid (CID 44632796) is potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid?

The canonical SMILES for potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.[K+].

What is the InChIKey of potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid?

The InChIKey is LMARVKCRHBEMIL-IXOXMDGESA-N. The full InChI is InChI=1S/C23H26N2O2.C4H6O6.K/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;5-1(3(7)8)2(6)4(9)10;/h1-9,18,21-22H,10-16H2;1-2,5-6H,(H,7,8)(H,9,10);/q;;+1/t21-,22-;;/m0../s1.

What are the key properties of potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid?

potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid has a molecular weight of 551.66 g/mol, XLogP of -1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44632796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).