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

• ChemBase ID: 204810
• Molecular Formular: C29H39N3O7
• Molecular Mass: 541.63586
• Monoisotopic Mass: 541.2788006
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C29H39N3O7/c1-4-7-20-14-26(35)39-23-13-18(2)12-22(27(20)23)38-19(3)28(36)31-15-24(33)30-16-25(34)32-11-10-29(37)9-6-5-8-21(29)17-32/h12-14,19,21,37H,4-11,15-17H2,1-3H3,(H,30,33)(H,31,36)/t19?,21-,29-/m0/s1
• InChIKey: XAKSFGPHKQCSPF-CZWHDPDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260720
• PubChem CID: 16401219

CALCULATED PROPERTIES

• Acid pKa: 11.936656
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.385557
• LogD (pH = 7.4): 1.3855461
• Log P: 1.3855573
• Molar Refractivity: 144.4398 cm^3
• Polarizability: 55.984085 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