methyl 6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]hexanoate

• ChemBase ID: 218518
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: N1(C(=O)NCCCCCC(=O)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COC(=O)CCCCCNC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H28N2O5/c1-24-16-11-14-8-10-21(13-15(14)12-17(16)25-2)19(23)20-9-6-4-5-7-18(22)26-3/h11-12H,4-10,13H2,1-3H3,(H,20,23)
• InChIKey: MEMNJSUZYLCTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]hexanoate
• IUPAC Traditional name: methyl 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)hexanoate

Database IDs

• PubChem SID: 164274428
• PubChem CID: 16408479

CALCULATED PROPERTIES

• Acid pKa: 15.0122385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.794902
• LogD (pH = 7.4): 1.7949021
• Log P: 1.7949021
• Molar Refractivity: 98.1914 cm^3
• Polarizability: 38.033653 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds