(2S)-13-methoxy-4-[(4-methoxyphenyl)methyl]-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: 199486
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C24H25N3O4/c1-24-22-18(19-12-17(31-3)8-9-20(19)25-22)10-11-27(24)21(28)14-26(23(24)29)13-15-4-6-16(30-2)7-5-15/h4-9,12,25H,10-11,13-14H2,1-3H3/t24-/m0/s1
• InChIKey: VJXCEZKHQUYGRN-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-4-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164255396
• PubChem CID: 6576246

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0737631
• LogD (pH = 7.4): 2.0737631
• Log P: 2.0737631
• Molar Refractivity: 116.2842 cm^3
• Polarizability: 45.838684 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds