1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[1-(1H-pyrrol-1-yl)cyclohexyl]ethan-1-one

• ChemBase ID: 227826
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(C(=O)CC2(n3cccc3)CCCCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC1(CCCCC1)n1cccc1
• InChI: InChI=1S/C23H30N2O3/c1-27-20-14-18-8-13-24(17-19(18)15-21(20)28-2)22(26)16-23(9-4-3-5-10-23)25-11-6-7-12-25/h6-7,11-12,14-15H,3-5,8-10,13,16-17H2,1-2H3
• InChIKey: JTLDOEALRGWDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[1-(1H-pyrrol-1-yl)cyclohexyl]ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(pyrrol-1-yl)cyclohexyl]ethanone

Database IDs

• PubChem SID: 164283736
• PubChem CID: 71754944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8042696
• LogD (pH = 7.4): 3.8042698
• Log P: 3.8042698
• Molar Refractivity: 109.8655 cm^3
• Polarizability: 42.666782 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds