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

• ChemBase ID: 203610
• Molecular Formular: C29H32ClNO5
• Molecular Mass: 510.02108
• Monoisotopic Mass: 509.19690081
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(Cl)cccc1)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)OCc1ccccc1Cl
• InChI: InChI=1S/C29H32ClNO5/c1-19-23-10-9-22(35-18-20-6-2-3-8-25(20)30)16-26(23)36-28(33)24(19)11-12-27(32)31-15-14-29(34)13-5-4-7-21(29)17-31/h2-3,6,8-10,16,21,34H,4-5,7,11-15,17-18H2,1H3/t21-,29-/m0/s1
• InChIKey: NYAYOALPDBXUGU-LGGPFLRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259520
• PubChem CID: 16400823

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.439777
• LogD (pH = 7.4): 4.439781
• Log P: 4.439781
• Molar Refractivity: 138.653 cm^3
• Polarizability: 53.996082 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