(8S)-2-(2,5-dimethoxyphenyl)-6-(pyridin-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199626
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cnccc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccnc1)OC
• InChI: InChI=1S/C28H26N4O4/c1-35-18-9-10-24(36-2)21(12-18)27-26-20(19-7-3-4-8-22(19)30-26)13-23-28(34)31(16-25(33)32(23)27)15-17-6-5-11-29-14-17/h3-12,14,23,27,30H,13,15-16H2,1-2H3/t23-,27?/m0/s1
• InChIKey: SOJWHJVYEYLILC-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-(pyridin-3-ylmethyl)-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-(2,5-dimethoxyphenyl)-6-(pyridin-3-ylmethyl)-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: 164255536
• PubChem CID: 16399437

CALCULATED PROPERTIES

• Acid pKa: 15.167738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1353064
• LogD (pH = 7.4): 2.2065556
• Log P: 2.207565
• Molar Refractivity: 133.6968 cm^3
• Polarizability: 52.68942 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds