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

• ChemBase ID: 208837
• Molecular Formular: C32H41N3O5
• Molecular Mass: 547.68504
• Monoisotopic Mass: 547.30462143
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC(C)C)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)CCCOC(C)C
• InChI: InChI=1S/C32H41N3O5/c1-6-16-40-26-14-13-22(18-27(26)38-7-2)24-19-35-28(36)20-34(15-10-17-39-21(3)4)31(37)32(35,5)30-29(24)23-11-8-9-12-25(23)33-30/h8-9,11-14,18,21,24,33H,6-7,10,15-17,19-20H2,1-5H3/t24?,32-/m0/s1
• InChIKey: KMPKMEMQMCEUJK-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[3-(propan-2-yloxy)propyl]-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-(3-ethoxy-4-propoxyphenyl)-4-(3-isopropoxypropyl)-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: 164264747
• PubChem CID: 16402457

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8705723
• LogD (pH = 7.4): 3.8705723
• Log P: 3.8705723
• Molar Refractivity: 155.3357 cm^3
• Polarizability: 61.26739 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds