N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase ID: 203436
• Molecular Formular: C27H35N3O7
• Molecular Mass: 513.5827
• Monoisotopic Mass: 513.24750048
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)NCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)cc(c2)C
• InChI: InChI=1S/C27H35N3O7/c1-3-18-12-25(34)37-21-11-17(2)10-20(26(18)21)36-16-23(32)28-13-22(31)29-14-24(33)30-9-8-27(35)7-5-4-6-19(27)15-30/h10-12,19,35H,3-9,13-16H2,1-2H3,(H,28,32)(H,29,31)/t19-,27-/m0/s1
• InChIKey: LCHGMGJQGGYDMD-PPHZAIPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC Traditional name: N-[({2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamide

Database IDs

• PubChem SID: 164259346
• PubChem CID: 16400740

CALCULATED PROPERTIES

• Acid pKa: 11.8932295
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.37222418
• LogD (pH = 7.4): 0.37221196
• Log P: 0.37222433
• Molar Refractivity: 135.3449 cm^3
• Polarizability: 52.318806 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds