6,7-dimethoxy-2-[2-(1H-pyrrol-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 222115
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C(=O)(c1c(n2cccc2)cccc1)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccccc1n1cccc1
• InChI: InChI=1S/C22H22N2O3/c1-26-20-13-16-9-12-24(15-17(16)14-21(20)27-2)22(25)18-7-3-4-8-19(18)23-10-5-6-11-23/h3-8,10-11,13-14H,9,12,15H2,1-2H3
• InChIKey: FRGARKPKXDQKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[2-(1H-pyrrol-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[2-(pyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164278025
• PubChem CID: 39377667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9587998
• LogD (pH = 7.4): 2.9588
• Log P: 2.9588
• Molar Refractivity: 115.5308 cm^3
• Polarizability: 40.568954 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (2:1)
• Classification: Derivatives & analogs of Natural Compounds