3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 218556
• Molecular Formular: C32H40N2O4
• Molecular Mass: 516.671
• Monoisotopic Mass: 516.29880777
• SMILES: c1(c(c2c(oc1=O)cc(cc2OCC(=C)C)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)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C32H40N2O4/c1-19(2)18-37-27-12-20(3)13-28-30(27)21(4)25(32(36)38-28)16-29(35)34-11-7-8-22-14-23-15-24(31(22)34)17-33-10-6-5-9-26(23)33/h12-14,23-24,26,31H,1,5-11,15-18H2,2-4H3/t23-,24-,26+,31+/m0/s1
• InChIKey: WLXZOMPZGRBTEZ-ISKXDESKSA-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}-4,7-dimethyl-5-[(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}-4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164274466
• PubChem CID: 16408513

CALCULATED PROPERTIES

• Acid pKa: 14.584663
• 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: 57.992657 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