N-cyclopropyl-4-[(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: 202683
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NC3CC3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CC1
• InChI: InChI=1S/C24H22N4O3/c1-24-20-18(17-4-2-3-5-19(17)26-20)12-13-27(24)23(31)28(22(24)30)16-10-6-14(7-11-16)21(29)25-15-8-9-15/h2-7,10-11,15,26H,8-9,12-13H2,1H3,(H,25,29)/t24-/m0/s1
• InChIKey: IFUWFIZDNOJRDU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[(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-4-[(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: 164258593
• PubChem CID: 6570655

CALCULATED PROPERTIES

• Acid pKa: 14.513789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6228178
• LogD (pH = 7.4): 2.622818
• Log P: 2.622818
• Molar Refractivity: 115.1482 cm^3
• Polarizability: 44.732693 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds