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

• ChemBase ID: 219191
• Molecular Formular: C29H36N2O4
• Molecular Mass: 476.60714
• Monoisotopic Mass: 476.26750764
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: 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/C29H36N2O4/c1-17-11-24(34-3)27-18(2)22(29(33)35-25(27)12-17)15-26(32)31-10-6-7-19-13-20-14-21(28(19)31)16-30-9-5-4-8-23(20)30/h11-13,20-21,23,28H,4-10,14-16H2,1-3H3/t20-,21-,23+,28+/m0/s1
• InChIKey: GVZKSVPLOKPVRT-ZTFFSLEMSA-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-methoxy-4,7-dimethyl-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-methoxy-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164275101
• PubChem CID: 71753319

CALCULATED PROPERTIES

• Acid pKa: 14.5851555
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.040090103
• LogD (pH = 7.4): 1.2692074
• Log P: 3.4420466
• Molar Refractivity: 136.6818 cm^3
• Polarizability: 52.70822 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds