(2S)-4-butyl-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: 210447
• Molecular Formular: C30H37N3O4
• Molecular Mass: 503.63248
• Monoisotopic Mass: 503.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCC)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OCC)OCCC)cccc3
• InChI: InChI=1S/C30H37N3O4/c1-5-8-15-32-19-26(34)33-18-22(20-13-14-24(37-16-6-2)25(17-20)36-7-3)27-21-11-9-10-12-23(21)31-28(27)30(33,4)29(32)35/h9-14,17,22,31H,5-8,15-16,18-19H2,1-4H3/t22?,30-/m0/s1
• InChIKey: FSTKMAKESQLUIO-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-butyl-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-butyl-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: 164266357
• PubChem CID: 16403298

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.408104
• LogD (pH = 7.4): 4.408104
• Log P: 4.408104
• Molar Refractivity: 144.133 cm^3
• Polarizability: 56.895874 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds