N,N'-bis[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)propanediamide

• ChemBase ID: 183185
• Molecular Formular: C32H37N3O6
• Molecular Mass: 559.65268
• Monoisotopic Mass: 559.26823592
• SMILES: C\1(=C(/C(=O)NCc2cc(c(cc2)OC)OC)\C(=O)NCc2cc(c(cc2)OC)OC)/NC(Cc2c1cccc2)(C)C
• Canonical SMILES: COc1cc(CNC(=O)/C(=C/2\NC(C)(C)Cc3c2cccc3)/C(=O)NCc2ccc(c(c2)OC)OC)ccc1OC
• InChI: InChI=1S/C32H37N3O6/c1-32(2)17-22-9-7-8-10-23(22)29(35-32)28(30(36)33-18-20-11-13-24(38-3)26(15-20)40-5)31(37)34-19-21-12-14-25(39-4)27(16-21)41-6/h7-16,35H,17-19H2,1-6H3,(H,33,36)(H,34,37)
• InChIKey: DYZPLXKVNCGEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)propanediamide
• IUPAC Traditional name: N,N'-bis[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanediamide

Database IDs

• PubChem SID: 164239095
• PubChem CID: 1761020

CALCULATED PROPERTIES

• Acid pKa: 13.572024
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.1538935
• LogD (pH = 7.4): 3.1539493
• Log P: 3.1539502
• Molar Refractivity: 158.341 cm^3
• Polarizability: 60.575226 Å^3
• Polar Surface Area: 107.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds