(2S)-9-(4-methoxyphenyl)-2-methyl-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: 209534
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccccc1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1
• InChI: InChI=1S/C30H29N3O3/c1-30-28-27(23-10-6-7-11-25(23)31-28)24(21-12-14-22(36-2)15-13-21)18-33(30)26(34)19-32(29(30)35)17-16-20-8-4-3-5-9-20/h3-15,24,31H,16-19H2,1-2H3/t24?,30-/m0/s1
• InChIKey: SHSZRCNSXKUMDG-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-methoxyphenyl)-2-methyl-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)-9-(4-methoxyphenyl)-2-methyl-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: 164265444
• PubChem CID: 16402828

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0188723
• LogD (pH = 7.4): 4.0188723
• Log P: 4.0188723
• Molar Refractivity: 139.1426 cm^3
• Polarizability: 54.782467 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