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

• ChemBase ID: 218652
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-25-16-9-12-6-7-21(11-14(12)10-17(16)26-2)19(24)20-15-5-3-4-13(8-15)18(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: CFJVNKYWAWFJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274562
• PubChem CID: 16408605

CALCULATED PROPERTIES

• Acid pKa: 3.9157853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8408808
• LogD (pH = 7.4): -0.77400005
• Log P: 2.4313648
• Molar Refractivity: 97.4959 cm^3
• Polarizability: 36.286865 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds