(2S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-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: 209165
• Molecular Formular: C28H32BrN3O3
• Molecular Mass: 538.47598
• Monoisotopic Mass: 537.1627039
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOCCCC)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C28H32BrN3O3/c1-3-4-15-35-16-7-14-31-18-24(33)32-17-22(19-10-12-20(29)13-11-19)25-21-8-5-6-9-23(21)30-26(25)28(32,2)27(31)34/h5-6,8-13,22,30H,3-4,7,14-18H2,1-2H3/t22?,28-/m0/s1
• InChIKey: CPWRCVVPUQWAAV-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-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-butoxypropyl)-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: 164265075
• PubChem CID: 16402640

CALCULATED PROPERTIES

• Polarizability: 55.223106 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2690454
• LogD (pH = 7.4): 4.2690454
• Log P: 4.2690454
• Molar Refractivity: 140.7171 cm^3

PROPERTIES

Product Information

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