[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate

C26H26F3N3O4 — CID 141261656

About [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate

[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate (PubChem CID 141261656) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate.

Molecular Properties

• Compound Name: [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate
• PubChem CID: 141261656
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate
• SMILES: CNC(C)(C)C(=O)OC[C@H]1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1
• InChI: InChI=1S/C26H26F3N3O4/c1-25(2,30-3)24(35)36-13-16-12-19(22(33)31-16)14-8-9-15-11-21(32-23(34)18(15)10-14)17-6-4-5-7-20(17)26(27,28)29/h4-11,16,19,30H,12-13H2,1-3H3,(H,31,33)(H,32,34)/t16-,19-/m1/s1
• InChIKey: FTBPRLKJOPRNMJ-VQIMIIECSA-N
• XLogP: 3.73
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate?

The IUPAC name of [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate (CID 141261656) is [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate.

What is the SMILES notation for [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate?

The canonical SMILES for [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate is CNC(C)(C)C(=O)OC[C@H]1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.

What is the InChIKey of [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate?

The InChIKey is FTBPRLKJOPRNMJ-VQIMIIECSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-25(2,30-3)24(35)36-13-16-12-19(22(33)31-16)14-8-9-15-11-21(32-23(34)18(15)10-14)17-6-4-5-7-20(17)26(27,28)29/h4-11,16,19,30H,12-13H2,1-3H3,(H,31,33)(H,32,34)/t16-,19-/m1/s1.

What are the key properties of [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate?

[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate has a molecular weight of 501.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate is sourced from PubChem (CID 141261656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).