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

• ChemBase ID: 214736
• Molecular Formular: C33H31NO8
• Molecular Mass: 569.60114
• Monoisotopic Mass: 569.20496696
• SMILES: n12c(c(c(c1C(=O)C(=O)OCCOC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COCCOC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C33H31NO8/c1-37-15-16-42-33(36)32(35)31-28(20-9-7-6-8-10-20)29(22-11-12-24(38-2)25(18-22)39-3)30-23-19-27(41-5)26(40-4)17-21(23)13-14-34(30)31/h6-14,17-19H,15-16H2,1-5H3
• InChIKey: FBIQGWLLBSBJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270646
• PubChem CID: 4968138

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.032497
• LogD (pH = 7.4): 5.032497
• Log P: 5.032497
• Molar Refractivity: 158.6039 cm^3
• Polarizability: 65.0793 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds