(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 127930
• Molecular Formular: C28H39N3O3
• Molecular Mass: 465.62756
• Monoisotopic Mass: 465.29914212
• SMILES: C[C@H]1CN(CC[C@@]1(C)c1cc(ccc1)O)C[C@H](C(C)C)NC(=O)[C@H]1Cc2c(CN1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)CN[C@H](C2)C(=O)N[C@@H](C(C)C)CN1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O
• InChI: InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
• InChIKey: ZLVXBBHTMQJRSX-VMGNSXQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: jdtic
• Synonyms: JDTic; JDTic

Database IDs

• CAS Number: 361444-66-8
• PubChem SID: 162222246
• PubChem CID: 9956146
• Wikipedia Title: JDTic

CALCULATED PROPERTIES

• Acid pKa: 6.586938
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.60656065
• LogD (pH = 7.4): 1.8716277
• Log P: 3.217203
• Molar Refractivity: 136.292 cm^3
• Polarizability: 53.32261 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true