(8S)-6-[3-(diethylamino)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: 198274
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCN(CC)CC)c1c([nH]2)cccc1
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C29H36N4O2/c1-3-31(4-2)17-10-18-32-20-27(34)33-25(16-15-21-11-6-5-7-12-21)28-23(19-26(33)29(32)35)22-13-8-9-14-24(22)30-28/h5-9,11-14,25-26,30H,3-4,10,15-20H2,1-2H3/t25?,26-/m0/s1
• InChIKey: VDWVPSZRUUJSJC-AMVUTOCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(diethylamino)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-(diethylamino)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: 164254184
• PubChem CID: 16399146

CALCULATED PROPERTIES

• Acid pKa: 15.280337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09919106
• LogD (pH = 7.4): 1.1378645
• Log P: 3.5415568
• Molar Refractivity: 140.0524 cm^3
• Polarizability: 55.262352 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds