(8S)-6-[(3-chlorophenyl)methyl]-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: 203437
• Molecular Formular: C29H26ClN3O3
• Molecular Mass: 499.98804
• Monoisotopic Mass: 499.16626939
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(Cl)ccc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H26ClN3O3/c1-2-36-25-13-6-4-11-21(25)28-27-22(20-10-3-5-12-23(20)31-27)15-24-29(35)32(17-26(34)33(24)28)16-18-8-7-9-19(30)14-18/h3-14,24,28,31H,2,15-17H2,1H3/t24-,28?/m0/s1
• InChIKey: YUHQYGXZNXYCBW-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3-chlorophenyl)methyl]-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-chlorophenyl)methyl]-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: 164259347
• PubChem CID: 16400741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5437613
• LogD (pH = 7.4): 4.5437613
• Log P: 4.5437613
• Molar Refractivity: 138.9439 cm^3
• Polarizability: 54.77654 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.167773

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds