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

• ChemBase ID: 209016
• Molecular Formular: C27H30ClN3O3
• Molecular Mass: 479.9984
• Monoisotopic Mass: 479.19756952
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC(C)C)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: CC(OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Cl)cccc3)C
• InChI: InChI=1S/C27H30ClN3O3/c1-17(2)34-14-6-13-30-16-23(32)31-15-21(18-9-11-19(28)12-10-18)24-20-7-4-5-8-22(20)29-25(24)27(31,3)26(30)33/h4-5,7-12,17,21,29H,6,13-16H2,1-3H3/t21?,27-/m0/s1
• InChIKey: TUUMGAZRFXSMNF-YQAGWJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-chlorophenyl)-2-methyl-4-[3-(propan-2-yloxy)propyl]-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-chlorophenyl)-4-(3-isopropoxypropyl)-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: 164264926
• PubChem CID: 16402549

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5538213
• LogD (pH = 7.4): 3.5538213
• Log P: 3.5538213
• Molar Refractivity: 133.1929 cm^3
• Polarizability: 52.565987 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds