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

• ChemBase ID: 197310
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N12[C@H](C(=O)N(CC2=O)CC(C)C)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C25H27N3O3/c1-15(2)13-27-14-22(29)28-21(25(27)30)12-19-18-6-4-5-7-20(18)26-23(19)24(28)16-8-10-17(31-3)11-9-16/h4-11,15,21,24,26H,12-14H2,1-3H3/t21-,24?/m0/s1
• InChIKey: QQEXNVZJBRPZLC-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methoxyphenyl)-6-(2-methylpropyl)-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-methoxyphenyl)-6-(2-methylpropyl)-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: 164253220
• PubChem CID: 16398940

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1027389
• LogD (pH = 7.4): 3.1027389
• Log P: 3.1027389
• Molar Refractivity: 118.5221 cm^3
• Polarizability: 47.011223 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds