(2S)-4-[(3,4-dimethoxyphenyl)methyl]-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: 213646
• Molecular Formular: C35H39N3O6
• Molecular Mass: 597.70066
• Monoisotopic Mass: 597.28388598
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(cc1)OC)OC)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)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C35H39N3O6/c1-6-16-44-28-15-13-23(18-30(28)43-7-2)25-20-38-31(39)21-37(19-22-12-14-27(41-4)29(17-22)42-5)34(40)35(38,3)33-32(25)24-10-8-9-11-26(24)36-33/h8-15,17-18,25,36H,6-7,16,19-21H2,1-5H3/t25?,35-/m0/s1
• InChIKey: MNLHTBYBJJZDDD-KLVAMIKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3,4-dimethoxyphenyl)methyl]-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)-4-[(3,4-dimethoxyphenyl)methyl]-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: 164269556
• PubChem CID: 16405159

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4933357
• LogD (pH = 7.4): 4.4933357
• Log P: 4.4933357
• Molar Refractivity: 167.7984 cm^3
• Polarizability: 65.99445 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds