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

• ChemBase ID: 225951
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H28N2O3/c1-15(2)24-14-19(17-8-3-4-9-18(17)21(24)26)20(25)23-12-11-22(27)10-6-5-7-16(22)13-23/h3-4,8-9,14-16,27H,5-7,10-13H2,1-2H3/t16-,22-/m0/s1
• InChIKey: NFAOHKZHRZIDDG-AOMKIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281861
• PubChem CID: 71691949

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0338428
• LogD (pH = 7.4): 2.034107
• Log P: 2.0341105
• Molar Refractivity: 105.2164 cm^3
• Polarizability: 40.25003 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds