(4aS,8aS)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 203114
• Molecular Formular: C25H25ClN2O2
• Molecular Mass: 420.9312
• Monoisotopic Mass: 420.16045573
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)Cl)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Clc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C25H25ClN2O2/c26-19-10-8-17(9-11-19)23-15-21(20-6-1-2-7-22(20)27-23)24(29)28-14-13-25(30)12-4-3-5-18(25)16-28/h1-2,6-11,15,18,30H,3-5,12-14,16H2/t18-,25-/m0/s1
• InChIKey: VXLZFOGJWKLCAK-BVZFJXPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164259024
• PubChem CID: 11875720

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6471477
• LogD (pH = 7.4): 4.647336
• Log P: 4.6473384
• Molar Refractivity: 118.5218 cm^3
• Polarizability: 48.355247 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds