2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 214848
• Molecular Formular: C33H30N2O6
• Molecular Mass: 550.6011
• Monoisotopic Mass: 550.21038669
• SMILES: n12c(c(c(c1C(=O)C(=O)NCC=C)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: C=CCNC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C33H30N2O6/c1-6-15-34-33(37)32(36)31-28(20-10-8-7-9-11-20)29(22-12-13-24(38-2)25(18-22)39-3)30-23-19-27(41-5)26(40-4)17-21(23)14-16-35(30)31/h6-14,16-19H,1,15H2,2-5H3,(H,34,37)
• InChIKey: IARIJDRANICNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-(prop-2-en-1-yl)acetamide

Database IDs

• PubChem SID: 164270758
• PubChem CID: 16405518

CALCULATED PROPERTIES

• Acid pKa: 12.355537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.8482285
• LogD (pH = 7.4): 4.848224
• Log P: 4.8482285
• Molar Refractivity: 158.6729 cm^3
• Polarizability: 64.641205 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds