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

• ChemBase ID: 194079
• Molecular Formular: C30H45ClN2O5
• Molecular Mass: 549.1417
• Monoisotopic Mass: 548.30170023
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CNC(C)(C)C.Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CNC(C)(C)C.Cl
• InChI: InChI=1S/C30H44N2O5.ClH/c1-8-34-25-13-12-21(17-26(25)35-9-2)16-24-23-19-28(37-11-4)27(36-10-3)18-22(23)14-15-32(24)29(33)20-31-30(5,6)7;/h12-13,17-19,24,31H,8-11,14-16,20H2,1-7H3;1H
• InChIKey: OJRGPBNVMMFLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249989
• PubChem CID: 44711870

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5359467
• LogD (pH = 7.4): 2.9380991
• Log P: 4.6132836
• Molar Refractivity: 148.0064 cm^3
• Polarizability: 57.775303 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