3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(3-bromophenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 203560
• Molecular Formular: C29H32BrNO5
• Molecular Mass: 554.47208
• Monoisotopic Mass: 553.14638513
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(Br)ccc1)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H32BrNO5/c1-19-24-9-8-23(35-18-20-5-4-7-22(30)15-20)16-26(24)36-28(33)25(19)10-11-27(32)31-14-13-29(34)12-3-2-6-21(29)17-31/h4-5,7-9,15-16,21,34H,2-3,6,10-14,17-18H2,1H3/t21-,29-/m0/s1
• InChIKey: PQFRZMCRQJODBT-LGGPFLRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(3-bromophenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(3-bromophenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164259470
• PubChem CID: 16400799

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6044846
• LogD (pH = 7.4): 4.6044893
• Log P: 4.6044893
• Molar Refractivity: 141.471 cm^3
• Polarizability: 54.85485 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds