N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 203279
• Molecular Formular: C32H37N3O7
• Molecular Mass: 575.65208
• Monoisotopic Mass: 575.26315054
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C32H37N3O7/c1-21-25-11-10-24(16-27(25)42-31(39)26(21)15-22-7-3-2-4-8-22)41-20-29(37)33-17-28(36)34-18-30(38)35-14-13-32(40)12-6-5-9-23(32)19-35/h2-4,7-8,10-11,16,23,40H,5-6,9,12-15,17-20H2,1H3,(H,33,37)(H,34,36)/t23-,32-/m0/s1
• InChIKey: CHBDVMRGZGGYEG-UDNBHOFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[({2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164259189
• PubChem CID: 16400646

CALCULATED PROPERTIES

• Acid pKa: 11.8130455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3881572
• LogD (pH = 7.4): 1.3881426
• Log P: 1.3881574
• Molar Refractivity: 154.7558 cm^3
• Polarizability: 60.10076 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds