(1R)-6-hydroxy-7-methoxy-N,N,1-trimethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 214899
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(C(=O)N(C)C)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)N(C)C
• InChI: InChI=1S/C14H20N2O3/c1-9-11-8-13(19-4)12(17)7-10(11)5-6-16(9)14(18)15(2)3/h7-9,17H,5-6H2,1-4H3/t9-/m1/s1
• InChIKey: GFZHRLSDXPLDOY-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-6-hydroxy-7-methoxy-N,N,1-trimethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (1R)-6-hydroxy-7-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164270809
• PubChem CID: 7097072

CALCULATED PROPERTIES

• Acid pKa: 9.847811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.250551
• LogD (pH = 7.4): 1.2490348
• Log P: 1.2505704
• Molar Refractivity: 73.5145 cm^3
• Polarizability: 27.965305 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds