(8S)-6-[3-(1H-imidazol-1-yl)propyl]-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196416
• Molecular Formular: C28H29N5O2
• Molecular Mass: 467.56216
• Monoisotopic Mass: 467.23212519
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCn1cncc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(CCCn2cncc2)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H29N5O2/c34-26-18-32(15-6-14-31-16-13-29-19-31)28(35)25-17-22-21-9-4-5-10-23(21)30-27(22)24(33(25)26)12-11-20-7-2-1-3-8-20/h1-5,7-10,13,16,19,24-25,30H,6,11-12,14-15,17-18H2/t24?,25-/m0/s1
• InChIKey: DMUZCDMMPKCMTN-BBMPLOMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(1H-imidazol-1-yl)propyl]-2-(2-phenylethyl)-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-(imidazol-1-yl)propyl]-2-(2-phenylethyl)-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: 164252326
• PubChem CID: 16398777

CALCULATED PROPERTIES

• Acid pKa: 15.280336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1833873
• LogD (pH = 7.4): 2.6475582
• Log P: 2.7162235
• Molar Refractivity: 134.4766 cm^3
• Polarizability: 52.752945 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds