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

• ChemBase ID: 199833
• Molecular Formular: C28H29N5O4
• Molecular Mass: 499.56096
• Monoisotopic Mass: 499.22195443
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCn1cncc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCn1ccnc1)OC
• InChI: InChI=1S/C28H29N5O4/c1-36-18-8-9-24(37-2)21(14-18)27-26-20(19-6-3-4-7-22(19)30-26)15-23-28(35)32(16-25(34)33(23)27)12-5-11-31-13-10-29-17-31/h3-4,6-10,13-14,17,23,27,30H,5,11-12,15-16H2,1-2H3/t23-,27?/m0/s1
• InChIKey: MZXVKJHDTHLDEJ-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164255743
• PubChem CID: 16399491

CALCULATED PROPERTIES

• Acid pKa: 15.167751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.134815
• LogD (pH = 7.4): 1.5989858
• Log P: 1.6676509
• Molar Refractivity: 138.047 cm^3
• Polarizability: 54.089714 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds