2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(3-hydroxypropyl)-2-oxoacetamide

• ChemBase ID: 215790
• Molecular Formular: C33H32N2O7
• Molecular Mass: 568.61638
• Monoisotopic Mass: 568.22095137
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCCO)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: OCCCNC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C33H32N2O7/c1-39-24-12-11-22(18-25(24)40-2)29-28(20-9-6-5-7-10-20)31(32(37)33(38)34-14-8-16-36)35-15-13-21-17-26(41-3)27(42-4)19-23(21)30(29)35/h5-7,9-13,15,17-19,36H,8,14,16H2,1-4H3,(H,34,38)
• InChIKey: HMNDOQBECFDLFC-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]-N-(3-hydroxypropyl)-2-oxoacetamide
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(3-hydroxypropyl)-2-oxoacetamide

Database IDs

• PubChem SID: 164271700
• PubChem CID: 16406342

CALCULATED PROPERTIES

• Acid pKa: 12.778254
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.4868362
• LogD (pH = 7.4): 3.4868345
• Log P: 3.4868362
• Molar Refractivity: 160.6679 cm^3
• Polarizability: 65.46019 Å^3
• Polar Surface Area: 107.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds