1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinoline

• ChemBase ID: 193534
• Molecular Formular: C28H25NO4
• Molecular Mass: 439.5024
• Monoisotopic Mass: 439.17835829
• SMILES: c12c(c(cn1ccc1c2cc(c(c1)OC)OC)c1ccccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(cn2c1c1cc(OC)c(cc1cc2)OC)c1ccccc1
• InChI: InChI=1S/C28H25NO4/c1-30-23-11-10-20(15-24(23)31-2)27-22(18-8-6-5-7-9-18)17-29-13-12-19-14-25(32-3)26(33-4)16-21(19)28(27)29/h5-17H,1-4H3
• InChIKey: IWZUSEMDGJYEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249444
• PubChem CID: 1796186

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2630024
• LogD (pH = 7.4): 5.2630024
• Log P: 5.2630024
• Molar Refractivity: 130.7161 cm^3
• Polarizability: 54.524128 Å^3
• Polar Surface Area: 41.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds