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

• ChemBase ID: 207129
• Molecular Formular: C27H27N5O3
• Molecular Mass: 469.53498
• Monoisotopic Mass: 469.21138975
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCn1cncc1)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCn1ccnc1
• InChI: InChI=1S/C27H27N5O3/c1-35-23-10-5-3-8-19(23)26-25-20(18-7-2-4-9-21(18)29-25)15-22-27(34)31(16-24(33)32(22)26)13-6-12-30-14-11-28-17-30/h2-5,7-11,14,17,22,26,29H,6,12-13,15-16H2,1H3/t22-,26?/m0/s1
• InChIKey: VCMLSNZOEQJSJU-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(1H-imidazol-1-yl)propyl]-2-(2-methoxyphenyl)-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-(imidazol-1-yl)propyl]-2-(2-methoxyphenyl)-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: 164263039
• PubChem CID: 16401773

CALCULATED PROPERTIES

• Acid pKa: 15.167788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2924862
• LogD (pH = 7.4): 1.756657
• Log P: 1.8253223
• Molar Refractivity: 131.5838 cm^3
• Polarizability: 51.5726 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds