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

• ChemBase ID: 204048
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O2/c1-3-4-5-10-15-29-17-24(31)30-23(27(29)32)16-21-20-13-8-9-14-22(20)28-25(21)26(30)19-12-7-6-11-18(19)2/h6-9,11-14,23,26,28H,3-5,10,15-17H2,1-2H3/t23-,26?/m0/s1
• InChIKey: JQJGNHQLNMHENL-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-hexyl-2-(2-methylphenyl)-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)-6-hexyl-2-(2-methylphenyl)-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: 164259958
• PubChem CID: 16401041

CALCULATED PROPERTIES

• Acid pKa: 15.1697235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7425647
• LogD (pH = 7.4): 4.7425647
• Log P: 4.7425647
• Molar Refractivity: 126.4315 cm^3
• Polarizability: 49.96553 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