(2S)-13-methoxy-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 198648
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C25H27N3O4/c1-25-23-19(20-14-18(32-3)8-9-21(20)26-23)11-13-28(25)22(29)15-27(24(25)30)12-10-16-4-6-17(31-2)7-5-16/h4-9,14,26H,10-13,15H2,1-3H3/t25-/m0/s1
• InChIKey: PIFBWSVQTGRAHN-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164254558
• PubChem CID: 6568680

CALCULATED PROPERTIES

• Acid pKa: 15.334277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3624244
• LogD (pH = 7.4): 2.3624244
• Log P: 2.3624244
• Molar Refractivity: 121.0392 cm^3
• Polarizability: 47.682537 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds