N-(4-ethoxyphenyl)-2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 215168
• Molecular Formular: C35H30N4O5
• Molecular Mass: 586.6365
• Monoisotopic Mass: 586.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)OCC)cccc1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H30N4O5/c1-3-44-23-17-15-22(16-18-23)36-33(40)26-12-5-7-14-29(26)39-34(41)30-20-27-25-11-4-6-13-28(25)37-31(27)32(38(30)35(39)42)21-9-8-10-24(19-21)43-2/h4-19,30,32,37H,3,20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: UVBIZTBYXBYLEM-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164271078
• PubChem CID: 16405794

CALCULATED PROPERTIES

• Acid pKa: 11.3984375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.567761
• LogD (pH = 7.4): 5.56772
• Log P: 5.5677614
• Molar Refractivity: 166.7399 cm^3
• Polarizability: 64.34271 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds