(8S)-6-[2-(4-chlorophenyl)ethyl]-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: 203195
• Molecular Formular: C30H28ClN3O3
• Molecular Mass: 514.01462
• Monoisotopic Mass: 513.18191945
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C30H28ClN3O3/c1-2-37-26-10-6-4-8-22(26)29-28-23(21-7-3-5-9-24(21)32-28)17-25-30(36)33(18-27(35)34(25)29)16-15-19-11-13-20(31)14-12-19/h3-14,25,29,32H,2,15-18H2,1H3/t25-,29?/m0/s1
• InChIKey: JQAVALPAXYZVSN-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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: 164259105
• PubChem CID: 16400592

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8324227
• LogD (pH = 7.4): 4.8324227
• Log P: 4.8324227
• Molar Refractivity: 143.6989 cm^3
• Polarizability: 56.62081 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds