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

• ChemBase ID: 218127
• Molecular Formular: C29H36N2O5
• Molecular Mass: 492.60654
• Monoisotopic Mass: 492.26242226
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: COc1cc(OC)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/C29H36N2O5/c1-17-22(29(33)36-25-14-21(34-2)13-24(35-3)27(17)25)15-26(32)31-10-6-7-18-11-19-12-20(28(18)31)16-30-9-5-4-8-23(19)30/h11,13-14,19-20,23,28H,4-10,12,15-16H2,1-3H3/t19-,20-,23+,28+/m0/s1
• InChIKey: IZXKWEZKZBABGE-COEVBHLOSA-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}-5,7-dimethoxy-4-methyl-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}-5,7-dimethoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274037
• PubChem CID: 16408105

CALCULATED PROPERTIES

• Acid pKa: 14.58784
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.63100255
• LogD (pH = 7.4): 0.5981147
• Log P: 2.770954
• Molar Refractivity: 138.1038 cm^3
• Polarizability: 53.466656 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds