N-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 217615
• Molecular Formular: C27H27N3O6
• Molecular Mass: 489.51978
• Monoisotopic Mass: 489.1899856
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1c(C(=O)NCc2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27N3O6/c1-33-23-12-18-9-10-30(15-19(18)13-24(23)34-2)27(32)29-21-6-4-3-5-20(21)26(31)28-14-17-7-8-22-25(11-17)36-16-35-22/h3-8,11-13H,9-10,14-16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: RKWUFJLRYUHYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164273525
• PubChem CID: 16407613

CALCULATED PROPERTIES

• Acid pKa: 11.973108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8458047
• LogD (pH = 7.4): 3.8457937
• Log P: 3.845805
• Molar Refractivity: 134.5943 cm^3
• Polarizability: 50.68323 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds