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

C48H41BClF3KN5O7 — CID 158405091

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

potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (PubChem CID 158405091) has the molecular formula C48H41BClF3KN5O7 and a molecular weight of 942.24 g/mol. Its IUPAC name is potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

Molecular Properties

• Compound Name: potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• PubChem CID: 158405091
• Molecular Formula: C48H41BClF3KN5O7
• Molecular Weight: 942.24 g/mol
• Exact Mass: 941.24
• IUPAC Name: potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• SMILES: CCOC(=O)c1nc(Cl)cc2ccccc12.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3cc4ccccc4c(C(N)=O)n3)c2)C1=O.FB(F)F.[K+]
• InChI: InChI=1S/C23H19N3O3.C13H12NO2.C12H10ClNO2.BF3.K/c1-26-12-11-23(29,22(26)28)10-9-15-5-4-7-17(13-15)19-14-16-6-2-3-8-18(16)20(25-19)21(24)27;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;/h2-8,13-14,29H,11-12H2,1H3,(H2,24,27);2-3,5-6,16H,9-10H2,1H3;3-7H,2H2,1H3;;/q;-1;;;+1/t23-;13-;;;/m00.../s1
• InChIKey: OVLGFZDEGFEXDI-USLSEKEJSA-N
• XLogP: 3.33
• TPSA: 176.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	942.24
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The IUPAC name of potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (CID 158405091) is potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

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

The canonical SMILES for potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is CCOC(=O)c1nc(Cl)cc2ccccc12.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3cc4ccccc4c(C(N)=O)n3)c2)C1=O.FB(F)F.[K+].

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

The InChIKey is OVLGFZDEGFEXDI-USLSEKEJSA-N. The full InChI is InChI=1S/C23H19N3O3.C13H12NO2.C12H10ClNO2.BF3.K/c1-26-12-11-23(29,22(26)28)10-9-15-5-4-7-17(13-15)19-14-16-6-2-3-8-18(16)20(25-19)21(24)27;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;/h2-8,13-14,29H,11-12H2,1H3,(H2,24,27);2-3,5-6,16H,9-10H2,1H3;3-7H,2H2,1H3;;/q;-1;;;+1/t23-;13-;;;/m00.../s1.

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

potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane has a molecular weight of 942.24 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;ethyl 3-chloroisoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is sourced from PubChem (CID 158405091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).