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

• ChemBase ID: 199203
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOCCCC)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O3/c1-3-4-14-34-15-8-13-30-18-25(32)31-24(28(30)33)17-22-21-11-5-6-12-23(21)29-26(22)27(31)20-10-7-9-19(2)16-20/h5-7,9-12,16,24,27,29H,3-4,8,13-15,17-18H2,1-2H3/t24-,27?/m0/s1
• InChIKey: PQCSDZNPLXXHRQ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-2-(3-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-(3-butoxypropyl)-2-(3-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: 164255113
• PubChem CID: 16399355

CALCULATED PROPERTIES

• Acid pKa: 15.169942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8664114
• LogD (pH = 7.4): 3.8664114
• Log P: 3.8664114
• Molar Refractivity: 133.1384 cm^3
• Polarizability: 52.482067 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds