3-{8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinolin-2-yl}-1,2,5-trimethyl-1H-pyrrole

• ChemBase ID: 215695
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c1(c2cc3n(c2)CCc2c3cc(c(c2)OC)OC)c(n(c(c1)C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(c1)c1cc(n(c1C)C)C
• InChI: InChI=1S/C21H24N2O2/c1-13-8-17(14(2)22(13)3)16-9-19-18-11-21(25-5)20(24-4)10-15(18)6-7-23(19)12-16/h8-12H,6-7H2,1-5H3
• InChIKey: HESFBMLUVGSVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinolin-2-yl}-1,2,5-trimethyl-1H-pyrrole
• IUPAC Traditional name: 3-{8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinolin-2-yl}-1,2,5-trimethylpyrrole

Database IDs

• PubChem SID: 164271605
• PubChem CID: 7097337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9184866
• LogD (pH = 7.4): 3.9184866
• Log P: 3.9184866
• Molar Refractivity: 102.0543 cm^3
• Polarizability: 40.818672 Å^3
• Polar Surface Area: 28.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds