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

• ChemBase ID: 209227
• Molecular Formular: C24H24ClN3O2
• Molecular Mass: 421.91926
• Monoisotopic Mass: 421.1557047
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Cl)cccc3
• InChI: InChI=1S/C24H24ClN3O2/c1-3-12-27-14-20(29)28-13-18(15-8-10-16(25)11-9-15)21-17-6-4-5-7-19(17)26-22(21)24(28,2)23(27)30/h4-11,18,26H,3,12-14H2,1-2H3/t18?,24-/m0/s1
• InChIKey: LZSORUHFMJYBCL-LUTIACGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-chlorophenyl)-2-methyl-4-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)-2-methyl-4-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

Database IDs

• PubChem SID: 164265137
• PubChem CID: 16402669

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6467843
• LogD (pH = 7.4): 3.6467843
• Log P: 3.6467843
• Molar Refractivity: 117.3892 cm^3
• Polarizability: 46.34969 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds