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]-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 212538
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCC=C)cccc1
• Canonical SMILES: C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H22N4O3/c1-3-12-25-22(29)16-9-5-7-11-19(16)28-23(30)20-13-17-15-8-4-6-10-18(15)26-21(17)14(2)27(20)24(28)31/h3-11,14,20,26H,1,12-13H2,2H3,(H,25,29)/t14?,20-/m0/s1
• InChIKey: HFYFGNBWXFQNGS-LGTGAQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 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]-N-(prop-2-en-1-yl)benzamide

Database IDs

• PubChem SID: 164268448
• PubChem CID: 16404521

CALCULATED PROPERTIES

• Acid pKa: 12.918469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8723123
• LogD (pH = 7.4): 2.872311
• Log P: 2.8723123
• Molar Refractivity: 116.8052 cm^3
• Polarizability: 45.223156 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds