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

C25H24F3N3O4 — CID 141261753

IUPAC[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC[C@H]1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1
InChIInChI=1S/C25H24F3N3O4/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)/t16-,19-/m1/s1
InChIKeyVNPMJZOJEGBJDD-VQIMIIECSA-N
MW487.48 g/mol
LogP3.29
Rot. Bonds6

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

[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate (PubChem CID 141261753) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 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-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate
PubChem CID141261753
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC[C@H]1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1
InChIInChI=1S/C25H24F3N3O4/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)/t16-,19-/m1/s1
InChIKeyVNPMJZOJEGBJDD-VQIMIIECSA-N
XLogP3.29
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride
CID 141261923
[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate
CID 141261824
sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate
CID 141261676
[(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
[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 141261897
7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 141261717
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
CID 141261775
(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide
CID 141261901
1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
CID 141261939
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-(dimethylamino)acetate;hydrochloride
CID 68682682
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate
CID 68684178
3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one
CID 141261686

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-(dimethylamino)acetate?
The IUPAC name of [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate (CID 141261753) is [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate.
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-(dimethylamino)acetate?
The canonical SMILES for [(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate is CN(C)CC(=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-(dimethylamino)acetate?
The InChIKey is VNPMJZOJEGBJDD-VQIMIIECSA-N. The full InChI is InChI=1S/C25H24F3N3O4/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)/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-(dimethylamino)acetate?
[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate has a molecular weight of 487.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 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-(dimethylamino)acetate is sourced from PubChem (CID 141261753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).