(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

• ChemBase ID: 129967
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: O(c1cc(cc(OC)c1OC)C[C@H]1c2c(cc(O)c(O)c2)CCN1)C
• Canonical SMILES: COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC
• InChI: InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1
• InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
• IUPAC Traditional name: tretoquinol
• Synonyms: Tretoquinol

Database IDs

• CAS Number: 30418-38-3
• PubChem SID: 162224253
• PubChem CID: 65772
• CHEMBL: 174984
• Chemspider ID: 59192
• MeSH Name: Tretoquinol
• Wikipedia Title: Tretoquinol

CALCULATED PROPERTIES

• Acid pKa: 9.612231
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.45234117
• LogD (pH = 7.4): 1.0432743
• Log P: 2.1296573
• Molar Refractivity: 95.0048 cm^3
• Polarizability: 36.700867 Å^3
• Polar Surface Area: 80.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true