(2S)-9-(4-bromophenyl)-4-(3-methoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208666
• Molecular Formular: C25H26BrN3O3
• Molecular Mass: 496.39624
• Monoisotopic Mass: 495.11575371
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C25H26BrN3O3/c1-25-23-22(18-6-3-4-7-20(18)27-23)19(16-8-10-17(26)11-9-16)14-29(25)21(30)15-28(24(25)31)12-5-13-32-2/h3-4,6-11,19,27H,5,12-15H2,1-2H3/t19?,25-/m0/s1
• InChIKey: UEFKXNFQVAIIFW-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-(3-methoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-bromophenyl)-4-(3-methoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164264576
• PubChem CID: 16402364

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9451463
• LogD (pH = 7.4): 2.9451463
• Log P: 2.9451463
• Molar Refractivity: 126.8435 cm^3
• Polarizability: 49.71676 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds