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

• ChemBase ID: 218653
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)NCCCCCC(=O)O)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-24-15-10-13-7-9-20(12-14(13)11-16(15)25-2)18(23)19-8-5-3-4-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: OIFMSEITKXMPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274563
• PubChem CID: 16408606

CALCULATED PROPERTIES

• Acid pKa: 4.227242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35606915
• LogD (pH = 7.4): -1.3657293
• Log P: 1.649008
• Molar Refractivity: 93.4223 cm^3
• Polarizability: 35.95463 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds