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

• ChemBase ID: 201742
• Molecular Formular: C26H28ClN3O2
• Molecular Mass: 449.97242
• Monoisotopic Mass: 449.18700483
• SMILES: N12C(C(=O)N(CC2=O)CCCCCC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C26H28ClN3O2/c1-2-3-4-7-14-29-16-23(31)30-22(26(29)32)15-20-19-8-5-6-9-21(19)28-24(20)25(30)17-10-12-18(27)13-11-17/h5-6,8-13,22,25,28H,2-4,7,14-16H2,1H3
• InChIKey: MKYPRURZVRYSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-hexyl-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: 2-(4-chlorophenyl)-6-hexyl-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: 164257652
• PubChem CID: 3846066

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.833188
• LogD (pH = 7.4): 4.833188
• Log P: 4.833188
• Molar Refractivity: 126.1951 cm^3
• Polarizability: 50.034725 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds