(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

• ChemBase ID: 5797
• Molecular Formular: C18H20N2O7S
• Molecular Mass: 408.4256
• Monoisotopic Mass: 408.09912199
• SMILES: c1c(O)c(OC)cc2[C@H](C(=O)NO)N(CCc12)S(=O)(=O)c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCc2c([C@@H]1C(=O)NO)cc(c(c2)O)OC
• InChI: InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
• InChIKey: AYFCYVLVRYQGME-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• IUPAC Traditional name: (1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
• Synonyms: (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE

Database IDs

• PubChem SID: 99444641; 160969224
• PubChem CID: 15942651

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.641232
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0515857
• LogD (pH = 7.4): 1.0277076
• Log P: 1.0518978
• Molar Refractivity: 100.2555 cm^3
• Polarizability: 39.427025 Å^3
• Polar Surface Area: 125.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -2.83
• Solubility (Water): 6.02e-01 g/l

DETAILS

DrugBank - DB08170

Drug information: experimental