N-(3-methoxypropyl)-3-[(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: 203371
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCOC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COCCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C25H26N4O4/c1-25-21-19(18-9-3-4-10-20(18)27-21)11-13-28(25)24(32)29(23(25)31)17-8-5-7-16(15-17)22(30)26-12-6-14-33-2/h3-5,7-10,15,27H,6,11-14H2,1-2H3,(H,26,30)/t25-/m0/s1
• InChIKey: LUBNRPZHVCSVNV-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-3-[(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-(3-methoxypropyl)-3-[(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: 164259281
• PubChem CID: 6571151

CALCULATED PROPERTIES

• Acid pKa: 14.394604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1702373
• LogD (pH = 7.4): 2.1702375
• Log P: 2.1702375
• Molar Refractivity: 123.8459 cm^3
• Polarizability: 47.99794 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds