1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Isoindolones

Organic compounds

Organoheterocyclic compounds

Isoindoles and derivatives

Isoindolines

Calculated Property

kind Value Source
logP 1.21 ALOGPS
logS -4 ALOGPS
Water Solubility 3.95e-02 g/l ALOGPS
logP 1.32 ChemAxon
IUPAC Name 1-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea ChemAxon
Traditional IUPAC Name 1-[(9bS)-5-oxo-1H,2H,3H,9bH-benzo[a]pyrrolizin-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea ChemAxon
Molecular Weight 366.417 ChemAxon
Monoisotopic Weight 366.180423978 ChemAxon
SMILES [H][C@]1(CCCN1)C1=CC(NC(=O)NC2=CC=CC3=C2[C@]2([H])CCCN2C3=O)=NN1 ChemAxon
Molecular Formula C19H22N6O2 ChemAxon
InChI InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1 ChemAxon
InChIKey InChIKey=IWOOJEZSDPRYAZ-WFASDCNBSA-N ChemAxon
Polar Surface Area (PSA) 102.15 ChemAxon
Refractivity 105.03 ChemAxon
Polarizability 39.94 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 10.63 ChemAxon
pKa (strongest basic) 9.17 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cyclin-dependent kinase 2 : in Human