(8S)-6-methyl-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197087
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N12[C@H](C(=O)N(CC2=O)C)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1N(C)CC(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O2/c1-14(2)15-8-10-16(11-9-15)23-22-18(17-6-4-5-7-19(17)25-22)12-20-24(29)26(3)13-21(28)27(20)23/h4-11,14,20,23,25H,12-13H2,1-3H3/t20-,23?/m0/s1
• InChIKey: WQYIDPVTSLAUDR-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-methyl-2-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-6-methyl-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: 164252997
• PubChem CID: 16398908

CALCULATED PROPERTIES

• Acid pKa: 15.169955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.261116
• LogD (pH = 7.4): 3.261116
• Log P: 3.261116
• Molar Refractivity: 112.5055 cm^3
• Polarizability: 44.427925 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds