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

• ChemBase ID: 203481
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC=C)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N3O2/c1-3-12-26-14-21(28)27-20(24(26)29)13-18-17-10-6-7-11-19(17)25-22(18)23(27)16-9-5-4-8-15(16)2/h3-11,20,23,25H,1,12-14H2,2H3/t20-,23?/m0/s1
• InChIKey: ZKLQCRXEVZDHLA-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-methylphenyl)-6-(prop-2-en-1-yl)-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-methylphenyl)-6-(prop-2-en-1-yl)-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: 164259391
• PubChem CID: 16400763

CALCULATED PROPERTIES

• Acid pKa: 15.169711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2607782
• LogD (pH = 7.4): 3.2607782
• Log P: 3.2607782
• Molar Refractivity: 112.5186 cm^3
• Polarizability: 44.192783 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds