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

• ChemBase ID: 222603
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N1(C(=O)c2cc(n3cccc3)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C22H22N2O3/c1-26-20-13-16-8-11-24(15-18(16)14-21(20)27-2)22(25)17-6-5-7-19(12-17)23-9-3-4-10-23/h3-7,9-10,12-14H,8,11,15H2,1-2H3
• InChIKey: IBGVTNVCHQDLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278513
• PubChem CID: 16321213

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: 40.56417 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds