(2S)-4-butyl-9-(3-methoxy-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: 209673
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCC)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OCCC)cccc3
• InChI: InChI=1S/C29H35N3O4/c1-5-7-14-31-18-25(33)32-17-21(19-12-13-23(36-15-6-2)24(16-19)35-4)26-20-10-8-9-11-22(20)30-27(26)29(32,3)28(31)34/h8-13,16,21,30H,5-7,14-15,17-18H2,1-4H3/t21?,29-/m0/s1
• InChIKey: HUGIYANJCZRYIW-TXMUIZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-butyl-9-(3-methoxy-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-methoxy-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: 164265583
• PubChem CID: 16402895

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.051296
• LogD (pH = 7.4): 4.051296
• Log P: 4.051296
• Molar Refractivity: 139.3844 cm^3
• Polarizability: 55.052784 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds