8,9-dimethoxy-2-(3,4,5-trimethoxyphenyl)-5H,6H-pyrrolo[2,1-a]isoquinoline

• ChemBase ID: 211563
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12n(cc(c1)c1cc(c(c(c1)OC)OC)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(c3)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO5/c1-25-19-9-14-6-7-24-13-16(8-18(24)17(14)12-20(19)26-2)15-10-21(27-3)23(29-5)22(11-15)28-4/h8-13H,6-7H2,1-5H3
• InChIKey: BUQGJFZDBYYZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dimethoxy-2-(3,4,5-trimethoxyphenyl)-5H,6H-pyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: 8,9-dimethoxy-2-(3,4,5-trimethoxyphenyl)-5H,6H-pyrrolo[2,1-a]isoquinoline

Database IDs

• PubChem SID: 164267473
• PubChem CID: 4838625

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.74279
• LogD (pH = 7.4): 3.74279
• Log P: 3.74279
• Molar Refractivity: 111.489 cm^3
• Polarizability: 45.31664 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds