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

• ChemBase ID: 209451
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C)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)C
• InChI: InChI=1S/C27H31N3O4/c1-5-13-34-21-12-11-17(14-22(21)33-6-2)19-15-30-23(31)16-29(4)26(32)27(30,3)25-24(19)18-9-7-8-10-20(18)28-25/h7-12,14,19,28H,5-6,13,15-16H2,1-4H3/t19?,27-/m0/s1
• InChIKey: FWBCYVKNDRAKRA-NZVRHLSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2,4-dimethyl-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)-2,4-dimethyl-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: 164265361
• PubChem CID: 16402784

CALCULATED PROPERTIES

• Acid pKa: 14.902269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0842052
• LogD (pH = 7.4): 3.0842052
• Log P: 3.0842052
• Molar Refractivity: 130.2594 cm^3
• Polarizability: 51.36687 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds