2-(2,4-dimethoxybenzoyl)-1-(2-methoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 201873
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)C(C2C(CC1)(O)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCC2(C(C1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C25H31NO5/c1-29-17-11-12-19(22(16-17)31-3)24(27)26-15-14-25(28)13-7-6-9-20(25)23(26)18-8-4-5-10-21(18)30-2/h4-5,8,10-12,16,20,23,28H,6-7,9,13-15H2,1-3H3
• InChIKey: MLXKFNWZFUGHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxybenzoyl)-1-(2-methoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: 2-(2,4-dimethoxybenzoyl)-1-(2-methoxyphenyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164257783
• PubChem CID: 3762848

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1637883
• LogD (pH = 7.4): 3.1637895
• Log P: 3.1637895
• Molar Refractivity: 118.7039 cm^3
• Polarizability: 46.046112 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds