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

• ChemBase ID: 209438
• Molecular Formular: C33H35N3O4
• Molecular Mass: 537.6487
• Monoisotopic Mass: 537.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C33H35N3O4/c1-4-17-40-27-16-15-23(18-28(27)39-5-2)25-20-36-29(37)21-35(19-22-11-7-6-8-12-22)32(38)33(36,3)31-30(25)24-13-9-10-14-26(24)34-31/h6-16,18,25,34H,4-5,17,19-21H2,1-3H3/t25?,33-/m0/s1
• InChIKey: QIEAUTJVVMINDV-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-9-(3-ethoxy-4-propoxyphenyl)-2-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)-4-benzyl-9-(3-ethoxy-4-propoxyphenyl)-2-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: 164265348
• PubChem CID: 16402777

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.808678
• LogD (pH = 7.4): 4.808678
• Log P: 4.808678
• Molar Refractivity: 154.872 cm^3
• Polarizability: 60.97254 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds