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

• ChemBase ID: 194486
• Molecular Formular: C30H43ClN2O5
• Molecular Mass: 547.12582
• Monoisotopic Mass: 546.28605017
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CN1CCCC1.Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CN1CCCC1.Cl
• InChI: InChI=1S/C30H42N2O5.ClH/c1-5-34-26-12-11-22(18-27(26)35-6-2)17-25-24-20-29(37-8-4)28(36-7-3)19-23(24)13-16-32(25)30(33)21-31-14-9-10-15-31;/h11-12,18-20,25H,5-10,13-17,21H2,1-4H3;1H
• InChIKey: AWXXQHQQVQAAMB-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-(pyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}-2-(pyrrolidin-1-yl)ethanone hydrochloride

Database IDs

• PubChem SID: 164250396
• PubChem CID: 52993802

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9508809
• LogD (pH = 7.4): 3.7054455
• Log P: 4.3481693
• Molar Refractivity: 147.0365 cm^3
• Polarizability: 57.046215 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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