(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209139
• Molecular Formular: C33H35N3O4
• Molecular Mass: 537.6487
• Monoisotopic Mass: 537.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)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)CCCc1ccccc1
• InChI: InChI=1S/C33H35N3O4/c1-4-40-30-23(16-10-18-27(30)39-3)25-20-36-28(37)21-35(19-11-14-22-12-6-5-7-13-22)32(38)33(36,2)31-29(25)24-15-8-9-17-26(24)34-31/h5-10,12-13,15-18,25,34H,4,11,14,19-21H2,1-3H3/t25?,33-/m0/s1
• InChIKey: HYGQABNGTMUHCK-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-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-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-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: 164265049
• PubChem CID: 16402625

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6625776
• LogD (pH = 7.4): 4.6625776
• Log P: 4.6625776
• Molar Refractivity: 154.9554 cm^3
• Polarizability: 60.97518 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds