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

• ChemBase ID: 208986
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C29H35N3O4/c1-5-7-10-16-31-18-24(33)32-17-21(19-13-11-15-23(35-4)26(19)36-6-2)25-20-12-8-9-14-22(20)30-27(25)29(32,3)28(31)34/h8-9,11-15,21,30H,5-7,10,16-18H2,1-4H3/t21?,29-/m0/s1
• InChIKey: GRCYRCSURMEMJU-TXMUIZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-pentyl-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-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-pentyl-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: 164264896
• PubChem CID: 16402534

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9733424
• LogD (pH = 7.4): 3.9733424
• Log P: 3.9733424
• Molar Refractivity: 139.4614 cm^3
• Polarizability: 55.052986 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds