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

• ChemBase ID: 210546
• Molecular Formular: C31H31N3O3
• Molecular Mass: 493.59614
• Monoisotopic Mass: 493.23654187
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(c1ccccc1)C)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC(c1ccccc1)C
• InChI: InChI=1S/C31H31N3O3/c1-20(21-11-5-4-6-12-21)17-33-19-27(35)34-18-24(22-13-8-10-16-26(22)37-3)28-23-14-7-9-15-25(23)32-29(28)31(34,2)30(33)36/h4-16,20,24,32H,17-19H2,1-3H3/t20?,24?,31-/m0/s1
• InChIKey: SGYARIKDNVKOFC-XCFZAQPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-2-methyl-4-(2-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)-9-(2-methoxyphenyl)-2-methyl-4-(2-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: 164266456
• PubChem CID: 16403347

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3838453
• LogD (pH = 7.4): 4.3838453
• Log P: 4.3838453
• Molar Refractivity: 143.6142 cm^3
• Polarizability: 56.62725 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds