N-[(2-methoxyphenyl)methyl]-2-[(15S)-10-methyl-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: 211165
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H26N4O4/c1-17-26-21(19-10-4-6-12-22(19)31-26)15-24-28(35)33(29(36)32(17)24)23-13-7-5-11-20(23)27(34)30-16-18-9-3-8-14-25(18)37-2/h3-14,17,24,31H,15-16H2,1-2H3,(H,30,34)/t17?,24-/m0/s1
• InChIKey: GMKZCYMRWMWOBR-UCSBTNPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-[(15S)-10-methyl-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-[(2-methoxyphenyl)methyl]-2-[(15S)-10-methyl-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: 164267075
• PubChem CID: 16403699

CALCULATED PROPERTIES

• Acid pKa: 12.911998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7078643
• LogD (pH = 7.4): 3.707863
• Log P: 3.7078643
• Molar Refractivity: 138.7183 cm^3
• Polarizability: 53.890938 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds