2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 203785
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCC=C)cccc1
• Canonical SMILES: C=CCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C24H22N4O3/c1-3-13-25-21(29)17-9-5-7-11-19(17)28-22(30)24(2)20-16(12-14-27(24)23(28)31)15-8-4-6-10-18(15)26-20/h3-11,26H,1,12-14H2,2H3,(H,25,29)/t24-/m0/s1
• InChIKey: PXKFRSKJCXBEBN-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(prop-2-en-1-yl)benzamide

Database IDs

• PubChem SID: 164259695
• PubChem CID: 6571408

CALCULATED PROPERTIES

• Acid pKa: 14.066631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.888503
• LogD (pH = 7.4): 2.888503
• Log P: 2.8885033
• Molar Refractivity: 117.0997 cm^3
• Polarizability: 45.221912 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds