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

• ChemBase ID: 202791
• Molecular Formular: C29H31Cl2NO5
• Molecular Mass: 544.46614
• Monoisotopic Mass: 543.15792846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(c(cc1)Cl)Cl)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C29H31Cl2NO5/c1-18-22-7-6-21(36-17-19-5-9-24(30)25(31)14-19)15-26(22)37-28(34)23(18)8-10-27(33)32-13-12-29(35)11-3-2-4-20(29)16-32/h5-7,9,14-15,20,35H,2-4,8,10-13,16-17H2,1H3/t20-,29-/m0/s1
• InChIKey: OUBKRVAYCSNOJQ-WRONEBCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258701
• PubChem CID: 16400358

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0438213
• LogD (pH = 7.4): 5.043826
• Log P: 5.043826
• Molar Refractivity: 143.4578 cm^3
• Polarizability: 55.91553 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