(8S)-6-cycloheptyl-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: 202773
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCCC1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCC1
• InChI: InChI=1S/C29H33N3O3/c1-2-35-25-16-10-8-14-21(25)28-27-22(20-13-7-9-15-23(20)30-27)17-24-29(34)31(18-26(33)32(24)28)19-11-5-3-4-6-12-19/h7-10,13-16,19,24,28,30H,2-6,11-12,17-18H2,1H3/t24-,28?/m0/s1
• InChIKey: NWOMPANTPNQSPO-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cycloheptyl-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-cycloheptyl-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: 164258683
• PubChem CID: 16400347

CALCULATED PROPERTIES

• Acid pKa: 15.167777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4590826
• LogD (pH = 7.4): 4.4590826
• Log P: 4.4590826
• Molar Refractivity: 135.1417 cm^3
• Polarizability: 53.65425 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds