(8S)-6-[3-(morpholin-4-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: 196314
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCN1CCOCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(CCCN2CCOCC2)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C29H34N4O3/c34-27-20-32(14-6-13-31-15-17-36-18-16-31)29(35)26-19-23-22-9-4-5-10-24(22)30-28(23)25(33(26)27)12-11-21-7-2-1-3-8-21/h1-5,7-10,25-26,30H,6,11-20H2/t25?,26-/m0/s1
• InChIKey: BODUHVQGQAWZQY-AMVUTOCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(morpholin-4-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-(morpholin-4-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: 164252224
• PubChem CID: 16398754

CALCULATED PROPERTIES

• Acid pKa: 15.280336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1652935
• LogD (pH = 7.4): 2.4822338
• Log P: 2.6094406
• Molar Refractivity: 139.6297 cm^3
• Polarizability: 55.200447 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds