(2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 212669
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: N1(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H27NO6/c1-26-18-12-16-8-9-24(14-17(16)13-19(18)27-2)22(25)7-6-15-10-20(28-3)23(30-5)21(11-15)29-4/h6-7,10-13H,8-9,14H2,1-5H3/b7-6+
• InChIKey: HQTGHYULAIDMAV-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164268579
• PubChem CID: 6235892

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7524705
• LogD (pH = 7.4): 2.7525008
• Log P: 2.752501
• Molar Refractivity: 114.9137 cm^3
• Polarizability: 43.88086 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds