6,7-dimethoxy-N-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 222103
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1C(C(=O)NCCc2ccccc2)Cc2c(cc(c(c2)OC)OC)C1
• Canonical SMILES: COc1cc2CC(NCc2cc1OC)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-11-15-10-17(22-13-16(15)12-19(18)25-2)20(23)21-9-8-14-6-4-3-5-7-14/h3-7,11-12,17,22H,8-10,13H2,1-2H3,(H,21,23)
• InChIKey: MXNLKOQHDWJVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-N-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 6,7-dimethoxy-N-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Database IDs

• PubChem SID: 164278013
• PubChem CID: 16482832

CALCULATED PROPERTIES

• Acid pKa: 15.271493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26514193
• LogD (pH = 7.4): 1.9384828
• Log P: 2.375948
• Molar Refractivity: 97.4584 cm^3
• Polarizability: 38.007572 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds