3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 219623
• Molecular Formular: C32H40N2O4
• Molecular Mass: 516.671
• Monoisotopic Mass: 516.29880777
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C32H40N2O4/c1-19(2)18-37-28-11-10-25-20(3)26(32(36)38-31(25)21(28)4)16-29(35)34-13-7-8-22-14-23-15-24(30(22)34)17-33-12-6-5-9-27(23)33/h10-11,14,23-24,27,30H,1,5-9,12-13,15-18H2,2-4H3/t23-,24-,27+,30+/m0/s1
• InChIKey: IPIOTAVIZLPDBG-BMOHHQGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164275533
• PubChem CID: 16409518

CALCULATED PROPERTIES

• Acid pKa: 14.67787
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0147012
• LogD (pH = 7.4): 2.2438185
• Log P: 4.4166574
• Molar Refractivity: 150.1265 cm^3
• Polarizability: 57.992584 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds