1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-[(propan-2-yl)amino]ethan-1-one hydrochloride

• ChemBase ID: 194059
• Molecular Formular: C29H43ClN2O5
• Molecular Mass: 535.11512
• Monoisotopic Mass: 534.28605017
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CNC(C)C.Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CNC(C)C.Cl
• InChI: InChI=1S/C29H42N2O5.ClH/c1-7-33-25-12-11-21(16-26(25)34-8-2)15-24-23-18-28(36-10-4)27(35-9-3)17-22(23)13-14-31(24)29(32)19-30-20(5)6;/h11-12,16-18,20,24,30H,7-10,13-15,19H2,1-6H3;1H
• InChIKey: ZNSJKJYEDXQCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-[(propan-2-yl)amino]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}-2-(isopropylamino)ethanone hydrochloride

Database IDs

• PubChem SID: 164249969
• PubChem CID: 44711869

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.287364
• LogD (pH = 7.4): 2.7473433
• Log P: 4.332707
• Molar Refractivity: 143.3682 cm^3
• Polarizability: 55.933254 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds