N-[(4-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: 211126
• 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)NCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H26N4O4/c1-17-26-22(20-7-3-5-9-23(20)31-26)15-25-28(35)33(29(36)32(17)25)24-10-6-4-8-21(24)27(34)30-16-18-11-13-19(37-2)14-12-18/h3-14,17,25,31H,15-16H2,1-2H3,(H,30,34)/t17?,25-/m0/s1
• InChIKey: QTRFMRRUPSVWFS-HHPDBAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-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-[(4-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: 164267036
• PubChem CID: 16403675

CALCULATED PROPERTIES

• Acid pKa: 12.917646
• 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: 53.890694 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