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-propylbenzamide

• ChemBase ID: 211841
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCC)cccc1
• Canonical SMILES: CCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H24N4O3/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/h4-11,14,20,26H,3,12-13H2,1-2H3,(H,25,29)/t14?,20-/m0/s1
• InChIKey: FUFZQPJEHMZYBR-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-propylbenzamide
• 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-propylbenzamide

Database IDs

• PubChem SID: 164267751
• PubChem CID: 16404107

CALCULATED PROPERTIES

• Acid pKa: 12.918085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0203927
• LogD (pH = 7.4): 3.0203915
• Log P: 3.020393
• Molar Refractivity: 116.9151 cm^3
• Polarizability: 45.464333 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