[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride

C25H25ClF3N3O4 — CID 141261923

About [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride

[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride (PubChem CID 141261923) has the molecular formula C25H25ClF3N3O4 and a molecular weight of 523.94 g/mol. Its IUPAC name is [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride.

Molecular Properties

• Compound Name: [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride
• PubChem CID: 141261923
• Molecular Formula: C25H25ClF3N3O4
• Molecular Weight: 523.94 g/mol
• Exact Mass: 523.15
• IUPAC Name: [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride
• SMILES: CN(C)CC(=O)OCC1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.Cl
• InChI: InChI=1S/C25H24F3N3O4.ClH/c1-31(2)12-22(32)35-13-16-11-19(23(33)29-16)14-7-8-15-10-21(30-24(34)18(15)9-14)17-5-3-4-6-20(17)25(26,27)28;/h3-10,16,19H,11-13H2,1-2H3,(H,29,33)(H,30,34);1H/t16?,19-;/m1./s1
• InChIKey: QCGHFBILHVHYRT-YSTIKXIDSA-N
• XLogP: 3.71
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.94
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride?

The IUPAC name of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride (CID 141261923) is [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride.

What is the SMILES notation for [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride?

The canonical SMILES for [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride is CN(C)CC(=O)OCC1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.Cl.

What is the InChIKey of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride?

The InChIKey is QCGHFBILHVHYRT-YSTIKXIDSA-N. The full InChI is InChI=1S/C25H24F3N3O4.ClH/c1-31(2)12-22(32)35-13-16-11-19(23(33)29-16)14-7-8-15-10-21(30-24(34)18(15)9-14)17-5-3-4-6-20(17)25(26,27)28;/h3-10,16,19H,11-13H2,1-2H3,(H,29,33)(H,30,34);1H/t16?,19-;/m1./s1.

What are the key properties of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride?

[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride has a molecular weight of 523.94 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride is sourced from PubChem (CID 141261923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).