2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 128544
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: O=C1c2ccccc2C(=O)N1CCCCN1CCN(CC1)c1ccccc1OC
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
• InChIKey: SJDOMIRMMUGQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}isoindole-1,3-dione
• Synonyms: NAN-190

Database IDs

• CAS Number: 115388-32-4
• PubChem SID: 162222851
• PubChem CID: 4431
• CHEMBL: 8618
• IUPHAR ligand ID: 73
• Wikipedia Title: NAN-190

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7249564
• LogD (pH = 7.4): 2.4746983
• Log P: 3.0936346
• Molar Refractivity: 114.7524 cm^3
• Polarizability: 42.910168 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true