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

• ChemBase ID: 203149
• Molecular Formular: C27H35N3O7
• Molecular Mass: 513.5827
• Monoisotopic Mass: 513.24750048
• SMILES: N1(C(=O)CNC(=O)CNC(=O)COc2cc3oc(=O)cc(c3cc2)CCC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H35N3O7/c1-2-5-18-12-26(34)37-22-13-20(7-8-21(18)22)36-17-24(32)28-14-23(31)29-15-25(33)30-11-10-27(35)9-4-3-6-19(27)16-30/h7-8,12-13,19,35H,2-6,9-11,14-17H2,1H3,(H,28,32)(H,29,31)/t19-,27-/m0/s1
• InChIKey: ACEFRWYFDOKEAJ-PPHZAIPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259059
• PubChem CID: 16400562

CALCULATED PROPERTIES

• Acid pKa: 11.814129
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.30337143
• LogD (pH = 7.4): 0.30335677
• Log P: 0.3033716
• Molar Refractivity: 134.9047 cm^3
• Polarizability: 52.39092 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