(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 1,4-isoquinolinediones. These are isoquinoline derivatives carrying a C=O group at positions 1 and 4, respectively.

1,4-isoquinolinediones

Organic compounds

Organoheterocyclic compounds

Isoquinolines and derivatives

1,4-isoquinolinediones

Calculated Property

kind Value Source
logP 1.91 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.26e-02 g/l ALOGPS
logP 2 ChemAxon
IUPAC Name (S)-phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon
Traditional IUPAC Name (S)-phenyl[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon
Molecular Weight 366.3243 ChemAxon
Monoisotopic Weight 366.08518619 ChemAxon
SMILES [H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC=C1 ChemAxon
Molecular Formula C19H14N2O6 ChemAxon
InChI InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1 ChemAxon
InChIKey InChIKey=NKBDSMREMMRFSI-INIZCTEOSA-N ChemAxon
Polar Surface Area (PSA) 118.64 ChemAxon
Refractivity 94.33 ChemAxon
Polarizability 34.93 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 5.51 ChemAxon
pKa (strongest basic) -7 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Caspase-3 : in Human