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

• ChemBase ID: 226417
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)cn(c(=O)c2c1cccc2)CC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C23H30N2O3/c1-16(2)13-25-15-20(18-8-3-4-9-19(18)21(25)26)22(27)24-12-11-23(28)10-6-5-7-17(23)14-24/h3-4,8-9,15-17,28H,5-7,10-14H2,1-2H3/t17-,23-/m0/s1
• InChIKey: SOQMFSCITHGQEK-SBUREZEXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282327
• PubChem CID: 71692358

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5047624
• LogD (pH = 7.4): 2.5050273
• Log P: 2.5050306
• Molar Refractivity: 109.7932 cm^3
• Polarizability: 42.09035 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds