ethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

• ChemBase ID: 211424
• Molecular Formular: C32H29NO7
• Molecular Mass: 539.57516
• Monoisotopic Mass: 539.19440227
• SMILES: n12c(c(c(c1C(=O)C(=O)OCC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: CCOC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C32H29NO7/c1-6-40-32(35)31(34)30-27(19-10-8-7-9-11-19)28(21-12-13-23(36-2)24(17-21)37-3)29-22-18-26(39-5)25(38-4)16-20(22)14-15-33(29)30/h7-18H,6H2,1-5H3
• InChIKey: AUQKJYIUCHUFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

Database IDs

• PubChem SID: 164267334
• PubChem CID: 4838316

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.4362803
• LogD (pH = 7.4): 5.4362803
• Log P: 5.4362803
• Molar Refractivity: 152.309 cm^3
• Polarizability: 62.56985 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds