2-chloro-1-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one

• ChemBase ID: 198489
• Molecular Formular: C22H26ClNO5
• Molecular Mass: 419.89854
• Monoisotopic Mass: 419.14995062
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c(C1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H26ClNO5/c1-26-18-6-5-14(10-19(18)27-2)9-17-16-12-21(29-4)20(28-3)11-15(16)7-8-24(17)22(25)13-23/h5-6,10-12,17H,7-9,13H2,1-4H3
• InChIKey: NJFSDLJTDNKADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl}ethanone

Database IDs

• PubChem SID: 164254399
• PubChem CID: 4252585

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1609855
• LogD (pH = 7.4): 3.1609855
• Log P: 3.1609855
• Molar Refractivity: 111.8253 cm^3
• Polarizability: 43.36822 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds