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

• ChemBase ID: 215724
• Molecular Formular: C35H30N4O4
• Molecular Mass: 570.6371
• Monoisotopic Mass: 570.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H30N4O4/c1-43-24-17-15-22(16-18-24)19-20-36-33(40)26-12-6-8-14-29(26)39-34(41)30-21-27-25-11-5-7-13-28(25)37-31(27)32(38(30)35(39)42)23-9-3-2-4-10-23/h2-18,30,32,37H,19-21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: SOTFSQMYPSMMQY-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271634
• PubChem CID: 16406284

CALCULATED PROPERTIES

• Acid pKa: 12.893229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.3641906
• LogD (pH = 7.4): 5.364189
• Log P: 5.3641906
• Molar Refractivity: 163.3373 cm^3
• Polarizability: 63.49222 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds