(2S)-4-ethyl-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 210700
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C27H31N3O4/c1-6-29-15-23(31)30-14-19(17-11-12-21(34-16(2)3)22(13-17)33-5)24-18-9-7-8-10-20(18)28-25(24)27(30,4)26(29)32/h7-13,16,19,28H,6,14-15H2,1-5H3/t19?,27-/m0/s1
• InChIKey: NKTVOUJVPHUOPY-NZVRHLSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-ethyl-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-ethyl-9-(4-isopropoxy-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: 164266610
• PubChem CID: 16403444

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9782577
• LogD (pH = 7.4): 2.9782577
• Log P: 2.9782577
• Molar Refractivity: 130.1542 cm^3
• Polarizability: 51.366882 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