N-(3,4-dimethylphenyl)-2-[(15S)-10-(4-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: 214796
• Molecular Formular: C35H30N4O4
• Molecular Mass: 570.6371
• Monoisotopic Mass: 570.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)Nc2cc(c(cc2)C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C35H30N4O4/c1-20-12-15-23(18-21(20)2)36-33(40)26-9-5-7-11-29(26)39-34(41)30-19-27-25-8-4-6-10-28(25)37-31(27)32(38(30)35(39)42)22-13-16-24(43-3)17-14-22/h4-18,30,32,37H,19H2,1-3H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: KQAQJYSUFNILNF-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-[(15S)-10-(4-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-(3,4-dimethylphenyl)-2-[(15S)-10-(4-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: 164270706
• PubChem CID: 16405472

CALCULATED PROPERTIES

• Acid pKa: 11.998282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.3954673
• LogD (pH = 7.4): 6.3954573
• Log P: 6.3954678
• Molar Refractivity: 165.6105 cm^3
• Polarizability: 63.520126 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds