(8S)-2-(2-methoxyphenyl)-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: 203023
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC=C)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N3O3/c1-3-12-26-14-21(28)27-19(24(26)29)13-17-15-8-4-6-10-18(15)25-22(17)23(27)16-9-5-7-11-20(16)30-2/h3-11,19,23,25H,1,12-14H2,2H3/t19-,23?/m0/s1
• InChIKey: GGEHPMVVFSMWCY-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-methoxyphenyl)-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-methoxyphenyl)-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: 164258933
• PubChem CID: 16400493

CALCULATED PROPERTIES

• Acid pKa: 15.167775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5896854
• LogD (pH = 7.4): 2.5896854
• Log P: 2.5896854
• Molar Refractivity: 113.9406 cm^3
• Polarizability: 44.92865 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds