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

• ChemBase ID: 211699
• Molecular Formular: C35H39N3O4
• Molecular Mass: 565.70186
• Monoisotopic Mass: 565.29405674
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)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)CCCc1ccccc1
• InChI: InChI=1S/C35H39N3O4/c1-4-20-42-29-18-17-25(21-30(29)41-5-2)27-22-38-31(39)23-37(19-11-14-24-12-7-6-8-13-24)34(40)35(38,3)33-32(27)26-15-9-10-16-28(26)36-33/h6-10,12-13,15-18,21,27,36H,4-5,11,14,19-20,22-23H2,1-3H3/t27?,35-/m0/s1
• InChIKey: FKPWJCJGBKLECV-JFIHQKCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-phenylpropyl)-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)-2-methyl-4-(3-phenylpropyl)-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: 164267609
• PubChem CID: 16404019

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5419083
• LogD (pH = 7.4): 5.5419083
• Log P: 5.5419083
• Molar Refractivity: 164.228 cm^3
• Polarizability: 64.66357 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds