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

• ChemBase ID: 209790
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)C)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)C)cccc3
• InChI: InChI=1S/C30H29N3O2/c1-19-8-12-21(13-9-19)16-32-18-26(34)33-17-24(22-14-10-20(2)11-15-22)27-23-6-4-5-7-25(23)31-28(27)30(33,3)29(32)35/h4-15,24,31H,16-18H2,1-3H3/t24?,30-/m0/s1
• InChIKey: ZPZLRNAOFAHFGE-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-9-(4-methylphenyl)-4-[(4-methylphenyl)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)-2-methyl-9-(4-methylphenyl)-4-[(4-methylphenyl)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: 164265700
• PubChem CID: 16402957

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9147253
• LogD (pH = 7.4): 4.9147253
• Log P: 4.9147253
• Molar Refractivity: 138.0068 cm^3
• Polarizability: 53.972534 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