(2S)-4-cyclopropyl-9-(2-ethoxy-3-methoxyphenyl)-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: 209792
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C27H29N3O4/c1-4-34-24-17(9-7-11-21(24)33-3)19-14-30-22(31)15-29(16-12-13-16)26(32)27(30,2)25-23(19)18-8-5-6-10-20(18)28-25/h5-11,16,19,28H,4,12-15H2,1-3H3/t19?,27-/m0/s1
• InChIKey: QACNISLZGBQHPE-NZVRHLSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-9-(2-ethoxy-3-methoxyphenyl)-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-cyclopropyl-9-(2-ethoxy-3-methoxyphenyl)-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: 164265702
• PubChem CID: 16402958

CALCULATED PROPERTIES

• Acid pKa: 14.901111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6704392
• LogD (pH = 7.4): 2.6704392
• Log P: 2.6704392
• Molar Refractivity: 128.198 cm^3
• Polarizability: 50.637455 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds