(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-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: 196861
• Molecular Formular: C30H27N3O4
• Molecular Mass: 493.55308
• Monoisotopic Mass: 493.20015636
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)Cc1cc3c(OCO3)cc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C30H27N3O4/c34-28-17-32(16-20-11-13-26-27(14-20)37-18-36-26)30(35)25-15-22-21-8-4-5-9-23(21)31-29(22)24(33(25)28)12-10-19-6-2-1-3-7-19/h1-9,11,13-14,24-25,31H,10,12,15-18H2/t24?,25-/m0/s1
• InChIKey: YZJCXRUNWHLEKM-BBMPLOMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164252771
• PubChem CID: 16398864

CALCULATED PROPERTIES

• Acid pKa: 15.280319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0970435
• LogD (pH = 7.4): 4.0970435
• Log P: 4.0970435
• Molar Refractivity: 138.0502 cm^3
• Polarizability: 54.709156 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds