(2S)-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: 207964
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: [C@]12(c3c(C(CN1C(=O)CNC2=O)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CNC(=O)[C@@]2(c2c1c1ccccc1[nH]2)C
• InChI: InChI=1S/C26H29N3O4/c1-4-12-33-20-11-10-16(13-21(20)32-5-2)18-15-29-22(30)14-27-25(31)26(29,3)24-23(18)17-8-6-7-9-19(17)28-24/h6-11,13,18,28H,4-5,12,14-15H2,1-3H3,(H,27,31)/t18?,26-/m0/s1
• InChIKey: SYJPTZGNDKNRFC-IHZSNKTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)-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: 164263874
• PubChem CID: 16402009

CALCULATED PROPERTIES

• Acid pKa: 10.968976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8605278
• LogD (pH = 7.4): 2.8604252
• Log P: 2.8605292
• Molar Refractivity: 125.3627 cm^3
• Polarizability: 49.52441 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds