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

• ChemBase ID: 209939
• Molecular Formular: C31H31N3O2
• Molecular Mass: 477.59674
• Monoisotopic Mass: 477.24162725
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
• InChI: InChI=1S/C31H31N3O2/c1-21-14-16-23(17-15-21)25-19-34-27(35)20-33(18-8-11-22-9-4-3-5-10-22)30(36)31(34,2)29-28(25)24-12-6-7-13-26(24)32-29/h3-7,9-10,12-17,25,32H,8,11,18-20H2,1-2H3/t25?,31-/m0/s1
• InChIKey: HKNVWQBJMFUEBE-KHTLXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-9-(4-methylphenyl)-4-(3-phenylpropyl)-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-(3-phenylpropyl)-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: 164265849
• PubChem CID: 16403036

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.134534
• LogD (pH = 7.4): 5.134534
• Log P: 5.134534
• Molar Refractivity: 142.3216 cm^3
• Polarizability: 55.90063 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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