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

• ChemBase ID: 202460
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(CC)CC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(CC)CC
• InChI: InChI=1S/C29H36N4O3/c1-4-31(5-2)16-11-17-32-19-26(34)33-24(29(32)35)18-22-20-12-7-9-14-23(20)30-27(22)28(33)21-13-8-10-15-25(21)36-6-3/h7-10,12-15,24,28,30H,4-6,11,16-19H2,1-3H3/t24-,28?/m0/s1
• InChIKey: OCWGURDSNVFPFA-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(diethylamino)propyl]-2-(2-ethoxyphenyl)-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-ethoxyphenyl)-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: 164258370
• PubChem CID: 16400165

CALCULATED PROPERTIES

• Acid pKa: 15.167789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43490213
• LogD (pH = 7.4): 0.60377127
• Log P: 3.0074637
• Molar Refractivity: 141.9082 cm^3
• Polarizability: 55.912426 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds