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

• ChemBase ID: 193978
• Molecular Formular: C30H45IN2O5
• Molecular Mass: 640.59317
• Monoisotopic Mass: 640.23732055
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CN(C(C)C)C.I
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CN(C(C)C)C.I
• InChI: InChI=1S/C30H44N2O5.HI/c1-8-34-26-13-12-22(17-27(26)35-9-2)16-25-24-19-29(37-11-4)28(36-10-3)18-23(24)14-15-32(25)30(33)20-31(7)21(5)6;/h12-13,17-19,21,25H,8-11,14-16,20H2,1-7H3;1H
• InChIKey: WWWGTMABGXXQHH-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-[methyl(propan-2-yl)amino]ethan-1-one hydroiodide
• IUPAC Traditional name: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}-2-[isopropyl(methyl)amino]ethanone hydroiodide

Database IDs

• PubChem SID: 164249888
• PubChem CID: 44711867

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1981015
• LogD (pH = 7.4): 3.9672308
• Log P: 4.715755
• Molar Refractivity: 148.6629 cm^3
• Polarizability: 57.775303 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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