N-[(4-methoxyphenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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: 214931
• Molecular Formular: C35H30N4O4
• Molecular Mass: 570.6371
• Monoisotopic Mass: 570.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H30N4O4/c1-21-9-3-4-10-24(21)32-31-27(25-11-5-7-13-28(25)37-31)19-30-34(41)39(35(42)38(30)32)29-14-8-6-12-26(29)33(40)36-20-22-15-17-23(43-2)18-16-22/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: MNXYIJLTNOFZJH-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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-methoxyphenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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: 164270841
• PubChem CID: 16405593

CALCULATED PROPERTIES

• Acid pKa: 12.893048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.588951
• LogD (pH = 7.4): 5.5889497
• Log P: 5.588951
• Molar Refractivity: 163.6235 cm^3
• Polarizability: 63.412125 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds