(2S)-9-(3-ethoxy-4-propoxyphenyl)-4-(3-methoxypropyl)-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: 209162
• Molecular Formular: C30H37N3O5
• Molecular Mass: 519.63188
• Monoisotopic Mass: 519.2733213
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC)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
• InChI: InChI=1S/C30H37N3O5/c1-5-15-38-24-13-12-20(17-25(24)37-6-2)22-18-33-26(34)19-32(14-9-16-36-4)29(35)30(33,3)28-27(22)21-10-7-8-11-23(21)31-28/h7-8,10-13,17,22,31H,5-6,9,14-16,18-19H2,1-4H3/t22?,30-/m0/s1
• InChIKey: BNNOZGPPKRKDRR-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-4-(3-methoxypropyl)-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)-9-(3-ethoxy-4-propoxyphenyl)-4-(3-methoxypropyl)-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: 164265072
• PubChem CID: 16402638

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0971894
• LogD (pH = 7.4): 3.0971894
• Log P: 3.0971894
• Molar Refractivity: 146.1683 cm^3
• Polarizability: 57.583054 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds