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

• ChemBase ID: 207869
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccccc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1
• InChI: InChI=1S/C30H29N3O2/c1-20-12-14-22(15-13-20)24-18-33-26(34)19-32(17-16-21-8-4-3-5-9-21)29(35)30(33,2)28-27(24)23-10-6-7-11-25(23)31-28/h3-15,24,31H,16-19H2,1-2H3/t24?,30-/m0/s1
• InChIKey: ZWNKSMXWPJSSQW-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-9-(4-methylphenyl)-4-(2-phenylethyl)-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-(2-phenylethyl)-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: 164263779
• PubChem CID: 16401960

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6899652
• LogD (pH = 7.4): 4.6899652
• Log P: 4.6899652
• Molar Refractivity: 137.7206 cm^3
• Polarizability: 54.054478 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds