4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol

• ChemBase ID: 312706
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(N1Cc2c(C1)cc(cc2)CN1CCN(CC1)C)c1c(cc(c(c1)C(C)C)O)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O
• InChI: InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
• InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-isopropyl-6-{5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl}benzene-1,3-diol
• Synonyms: AT13387

Database IDs

• CAS Number: 912999-49-6

CALCULATED PROPERTIES

• Acid pKa: 8.648872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0859194
• LogD (pH = 7.4): 2.8171222
• Log P: 3.1916428
• Molar Refractivity: 120.8424 cm^3
• Polarizability: 45.725956 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HSP

Product Information

• Salt Data: Free Base