(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 4717
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c12CN(C[C@@H](c2ccc(c1C)C)c1cc(ccc1)O)C(=O)N(C)C
• Canonical SMILES: Oc1cccc(c1)[C@H]1CN(Cc2c1ccc(c2C)C)C(=O)N(C)C
• InChI: InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
• InChIKey: HPVCRUIDFODATB-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE

Database IDs

• PubChem SID: 160968149; 99443535
• PubChem CID: 6857690

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.436243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5172362
• LogD (pH = 7.4): 3.5133328
• Log P: 3.5172863
• Molar Refractivity: 97.2815 cm^3
• Polarizability: 36.713345 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.25
• LOG S: -3.51
• Solubility (Water): 1.01e-01 g/l

DETAILS

DrugBank - DB07064

Drug information: experimental