(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1H,2H,3H,5H,6H,7H-cyclopenta[f]isoindol-1-one

• ChemBase ID: 127933
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: O=C1c2cc3c(cc2[C@H](N1c1ccccc1)CC(=O)N1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCN(CC1)C(=O)C[C@@H]1c2cc3CCCc3cc2C(=O)N1c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-25-10-12-26(13-11-25)23(28)16-22-20-14-17-6-5-7-18(17)15-21(20)24(29)27(22)19-8-3-2-4-9-19/h2-4,8-9,14-15,22H,5-7,10-13,16H2,1H3/t22-/m1/s1
• InChIKey: MBGOHVUPIPFVMM-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1H,2H,3H,5H,6H,7H-cyclopenta[f]isoindol-1-one
• IUPAC Traditional name: (3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-3H,5H,6H,7H-cyclopenta[f]isoindol-1-one
• Synonyms: JM-1232

Database IDs

• PubChem SID: 162222249
• PubChem CID: 17755150
• Wikipedia Title: JM-1232

CALCULATED PROPERTIES

• Acid pKa: 14.149908
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3853971
• LogD (pH = 7.4): 2.7875814
• Log P: 2.9504018
• Molar Refractivity: 114.2631 cm^3
• Polarizability: 43.580864 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true