2-[(2S)-12-methoxy-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: 203566
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCC=C)cccc1
• Canonical SMILES: C=CCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C25H24N4O4/c1-4-12-26-22(30)17-7-5-6-8-20(17)29-23(31)25(2)21-16(11-13-28(25)24(29)32)18-14-15(33-3)9-10-19(18)27-21/h4-10,14,27H,1,11-13H2,2-3H3,(H,26,30)/t25-/m0/s1
• InChIKey: UQCZEJFMDVEECK-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-12-methoxy-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)-12-methoxy-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: 164259476
• PubChem CID: 6571277

CALCULATED PROPERTIES

• Acid pKa: 14.094121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7308319
• LogD (pH = 7.4): 2.7308319
• Log P: 2.7308319
• Molar Refractivity: 123.5629 cm^3
• Polarizability: 47.740784 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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