1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C21H15F3N2O4 — CID 10454554

IUPAC1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCN1C(=O)CC2(C1=O)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc12
InChIInChI=1S/C21H15F3N2O4/c1-25-16(27)10-20(18(25)29)15-8-3-2-7-14(15)17(28)26(19(20)30)11-12-5-4-6-13(9-12)21(22,23)24/h2-9H,10-11H2,1H3
InChIKeyAYLVSAIBQDQWOF-UHFFFAOYSA-N
MW416.36 g/mol
LogP2.51
Rot. Bonds2

About 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10454554) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10454554
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCN1C(=O)CC2(C1=O)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc12
InChIInChI=1S/C21H15F3N2O4/c1-25-16(27)10-20(18(25)29)15-8-3-2-7-14(15)17(28)26(19(20)30)11-12-5-4-6-13(9-12)21(22,23)24/h2-9H,10-11H2,1H3
InChIKeyAYLVSAIBQDQWOF-UHFFFAOYSA-N
XLogP2.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Minalrestat
CID 190816
(R)-minalrestat
CID 447950
2-[(4-Bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11743455
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
2-[(4-Bromo-2-fluorophenyl)methyl]-5-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10049357
(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10410475
Minalrestat, (S)-
CID 10456350
2-[(4-Bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10456351
2-[(4-Bromo-2-fluorophenyl)methyl]-7-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10478868
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11743454
3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25217299

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10454554) is 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is CN1C(=O)CC2(C1=O)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc12.
What is the InChIKey of 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is AYLVSAIBQDQWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-25-16(27)10-20(18(25)29)15-8-3-2-7-14(15)17(28)26(19(20)30)11-12-5-4-6-13(9-12)21(22,23)24/h2-9H,10-11H2,1H3.
What are the key properties of 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 416.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10454554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).