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

• ChemBase ID: 202897
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1cnccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1cccnc1
• InChI: InChI=1S/C22H22N4O3/c1-22-20-16(17-10-15(29-2)5-6-18(17)24-20)7-9-26(22)19(27)13-25(21(22)28)12-14-4-3-8-23-11-14/h3-6,8,10-11,24H,7,9,12-13H2,1-2H3/t22-/m0/s1
• InChIKey: KWHVDANONXERKI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-(pyridin-3-ylmethyl)-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-2-methyl-4-(pyridin-3-ylmethyl)-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: 164258807
• PubChem CID: 6570819

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9415036
• LogD (pH = 7.4): 1.0127525
• Log P: 1.013762
• Molar Refractivity: 107.6641 cm^3
• Polarizability: 42.42226 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds