N-cyclopropyl-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]benzamide

• ChemBase ID: 203121
• 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)NC2CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CC1
• InChI: InChI=1S/C24H22N4O3/c1-24-20-16(15-6-2-4-8-18(15)26-20)12-13-27(24)23(31)28(22(24)30)19-9-5-3-7-17(19)21(29)25-14-10-11-14/h2-9,14,26H,10-13H2,1H3,(H,25,29)/t24-/m0/s1
• InChIKey: LDDUBPASZDDYBY-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-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]benzamide
• IUPAC Traditional name: N-cyclopropyl-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]benzamide

Database IDs

• PubChem SID: 164259031
• PubChem CID: 6571005

CALCULATED PROPERTIES

• Acid pKa: 14.149524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6228178
• LogD (pH = 7.4): 2.6228178
• Log P: 2.622818
• Molar Refractivity: 115.1482 cm^3
• Polarizability: 44.734985 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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