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

• ChemBase ID: 202356
• Molecular Formular: C31H31N3O3
• Molecular Mass: 493.59614
• Monoisotopic Mass: 493.23654187
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCc1ccccc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCc1ccccc1
• InChI: InChI=1S/C31H31N3O3/c1-2-37-27-17-9-7-15-23(27)30-29-24(22-14-6-8-16-25(22)32-29)19-26-31(36)33(20-28(35)34(26)30)18-10-13-21-11-4-3-5-12-21/h3-9,11-12,14-17,26,30,32H,2,10,13,18-20H2,1H3/t26-,30?/m0/s1
• InChIKey: WCCOIWZRZCXKKL-PKMDPOOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-(3-phenylpropyl)-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)-2-(2-ethoxyphenyl)-6-(3-phenylpropyl)-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: 164258266
• PubChem CID: 16400110

CALCULATED PROPERTIES

• Acid pKa: 15.167788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6729465
• LogD (pH = 7.4): 4.6729465
• Log P: 4.6729465
• Molar Refractivity: 143.4951 cm^3
• Polarizability: 56.627003 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds