methyl 2-{[1-(6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-oxopropan-2-yl]carbamoyl}benzoate

• ChemBase ID: 212285
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)C(NC(=O)c1c(C(=O)OC)cccc1)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)NC(C(=O)N1CCc2c(C1=C)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C24H26N2O6/c1-14(25-22(27)17-8-6-7-9-18(17)24(29)32-5)23(28)26-11-10-16-12-20(30-3)21(31-4)13-19(16)15(26)2/h6-9,12-14H,2,10-11H2,1,3-5H3,(H,25,27)
• InChIKey: XXCDIHJKVABRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-oxopropan-2-yl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 2-{[1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)-1-oxopropan-2-yl]carbamoyl}benzoate

Database IDs

• PubChem SID: 164268195
• PubChem CID: 4964562

CALCULATED PROPERTIES

• Acid pKa: 13.823612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.407421
• LogD (pH = 7.4): 2.4074209
• Log P: 2.407421
• Molar Refractivity: 119.8638 cm^3
• Polarizability: 45.440514 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds