(1S)-1-(3-chlorophenyl)-2-oxo-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 2.5 ALOGPS
logS -5.1 ALOGPS
Water Solubility 3.30e-03 g/l ALOGPS
logP 2.61 ChemAxon
IUPAC Name (S)-(3-chlorophenyl)[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon
Traditional IUPAC Name (S)-(3-chlorophenyl)[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon
Molecular Weight 400.769 ChemAxon
Monoisotopic Weight 400.046213865 ChemAxon
SMILES [H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1 ChemAxon
Molecular Formula C19H13ClN2O6 ChemAxon
InChI InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1 ChemAxon
InChIKey InChIKey=OVSAMUIBGQSLDC-INIZCTEOSA-N ChemAxon
Polar Surface Area (PSA) 118.64 ChemAxon
Refractivity 99.14 ChemAxon
Polarizability 37.08 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