(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 212665
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(CCNC(=O)[C@H]2NCc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C20H24N2O3/c1-24-18-8-7-14(11-19(18)25-2)9-10-21-20(23)17-12-15-5-3-4-6-16(15)13-22-17/h3-8,11,17,22H,9-10,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1
• InChIKey: RNRCUKMCUCAXOE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Database IDs

• PubChem SID: 164268575
• PubChem CID: 7095044

CALCULATED PROPERTIES

• Acid pKa: 15.271073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05819018
• LogD (pH = 7.4): 1.7794199
• Log P: 2.375948
• Molar Refractivity: 97.4584 cm^3
• Polarizability: 38.007515 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