4-[1-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-4-(naphthalen-1-yl)-1H-pyrrole-3-carbonyl]morpholine

• ChemBase ID: 313203
• Molecular Formular: C30H27BrN4O2
• Molecular Mass: 555.46498
• Monoisotopic Mass: 554.13173812
• SMILES: c1ccc2c(c1c1cn(cc1C(=O)N1CCOCC1)Cc1n(cnc1)Cc1ccc(cc1)Br)cccc2
• Canonical SMILES: Brc1ccc(cc1)Cn1cncc1Cn1cc(c(c1)c1cccc2c1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C30H27BrN4O2/c31-24-10-8-22(9-11-24)17-35-21-32-16-25(35)18-33-19-28(27-7-3-5-23-4-1-2-6-26(23)27)29(20-33)30(36)34-12-14-37-15-13-34/h1-11,16,19-21H,12-15,17-18H2
• InChIKey: GUUIRIMAQGOLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-4-(naphthalen-1-yl)-1H-pyrrole-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-({3-[(4-bromophenyl)methyl]imidazol-4-yl}methyl)-4-(naphthalen-1-yl)pyrrole-3-carbonyl]morpholine
• Synonyms: LB42708

Database IDs

• CAS Number: 226929-39-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6944017
• LogD (pH = 7.4): 5.1556115
• Log P: 5.235906
• Molar Refractivity: 149.8232 cm^3
• Polarizability: 58.816887 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Transferase

Product Information

• Salt Data: Free Base