(2S)-4-benzyl-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: 210093
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C31H31N3O4/c1-4-38-28-21(14-10-16-25(28)37-3)23-18-34-26(35)19-33(17-20-11-6-5-7-12-20)30(36)31(34,2)29-27(23)22-13-8-9-15-24(22)32-29/h5-16,23,32H,4,17-19H2,1-3H3/t23?,31-/m0/s1
• InChIKey: ZQUDVHFNUVMNOS-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-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-benzyl-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: 164266003
• PubChem CID: 16403116

CALCULATED PROPERTIES

• Acid pKa: 14.90111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.929348
• LogD (pH = 7.4): 3.929348
• Log P: 3.929348
• Molar Refractivity: 145.5994 cm^3
• Polarizability: 57.284798 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds