4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-methyl-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 226826
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)cn(c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H24N2O3/c1-21-13-17(15-7-2-3-8-16(15)18(21)23)19(24)22-11-10-20(25)9-5-4-6-14(20)12-22/h2-3,7-8,13-14,25H,4-6,9-12H2,1H3/t14-,20-/m0/s1
• InChIKey: UQMBUJIBEBJLIK-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonyl]-2-methylisoquinolin-1-one

Database IDs

• PubChem SID: 164282736
• PubChem CID: 71753976

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2604584
• LogD (pH = 7.4): 1.2607241
• Log P: 1.2607275
• Molar Refractivity: 96.049 cm^3
• Polarizability: 36.571297 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds