(8S)-2,2-dimethyl-6-(pyridin-4-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 190919
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1ccncc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(Cc2ccncc2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C22H22N4O2/c1-22(2)20-16(15-5-3-4-6-17(15)24-20)11-18-21(28)25(13-19(27)26(18)22)12-14-7-9-23-10-8-14/h3-10,18,24H,11-13H2,1-2H3/t18-/m0/s1
• InChIKey: HYXUIYRKQGRSSE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-(pyridin-4-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2,2-dimethyl-6-(pyridin-4-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164246829
• PubChem CID: 1761822

CALCULATED PROPERTIES

• Acid pKa: 15.214874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3262197
• LogD (pH = 7.4): 1.4341996
• Log P: 1.435819
• Molar Refractivity: 105.5446 cm^3
• Polarizability: 41.751545 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds