potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

C50H44BClF3KN4O8 — CID 158675598

About potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (PubChem CID 158675598) has the molecular formula C50H44BClF3KN4O8 and a molecular weight of 971.28 g/mol. Its IUPAC name is potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

Molecular Properties

• Compound Name: potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• PubChem CID: 158675598
• Molecular Formula: C50H44BClF3KN4O8
• Molecular Weight: 971.28 g/mol
• Exact Mass: 970.25
• IUPAC Name: potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• SMILES: CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc2ccccc12.CCOC(=O)c1nc(Cl)cc2ccccc12.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+]
• InChI: InChI=1S/C25H22N2O4.C13H12NO2.C12H10ClNO2.BF3.K/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-2-16-12(15)11-9-6-4-3-5-8(9)7-10(13)14-11;2-1(3)4;/h4-10,15-16,30H,3,13-14H2,1-2H3;2-3,5-6,16H,9-10H2,1H3;3-7H,2H2,1H3;;/q;-1;;;+1/t25-;13-;;;/m00.../s1
• InChIKey: KLFKMOSOWHSJLT-NATAJZBUSA-N
• XLogP: 4.40
• TPSA: 159.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	971.28
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The IUPAC name of potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (CID 158675598) is potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

What is the SMILES notation for potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The canonical SMILES for potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc2ccccc12.CCOC(=O)c1nc(Cl)cc2ccccc12.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+].

What is the InChIKey of potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The InChIKey is KLFKMOSOWHSJLT-NATAJZBUSA-N. The full InChI is InChI=1S/C25H22N2O4.C13H12NO2.C12H10ClNO2.BF3.K/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-2-16-12(15)11-9-6-4-3-5-8(9)7-10(13)14-11;2-1(3)4;/h4-10,15-16,30H,3,13-14H2,1-2H3;2-3,5-6,16H,9-10H2,1H3;3-7H,2H2,1H3;;/q;-1;;;+1/t25-;13-;;;/m00.../s1.

What are the key properties of potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane has a molecular weight of 971.28 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;ethyl 3-chloroisoquinoline-1-carboxylate;ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is sourced from PubChem (CID 158675598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).