3-methyl-N-(1-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1H-1,3-benzodiazol-5-yl)butanamide

• ChemBase ID: 222557
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(nc2c(n1C)ccc(c2)NC(=O)CC(C)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CC(CC(=O)Nc1ccc2c(c1)nc(n2C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-16(2)9-24(31)26-19-7-8-22-20(11-19)27-23(28(22)3)15-29-12-17-10-18(14-29)21-5-4-6-25(32)30(21)13-17/h4-8,11,16-18H,9-10,12-15H2,1-3H3,(H,26,31)
• InChIKey: XTCLAJYYAXZBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(1-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1H-1,3-benzodiazol-5-yl)butanamide
• IUPAC Traditional name: 3-methyl-N-(1-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-benzodiazol-5-yl)butanamide

Database IDs

• PubChem SID: 164278467
• PubChem CID: 39378224

CALCULATED PROPERTIES

• Acid pKa: 13.648427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12236087
• LogD (pH = 7.4): 1.5873884
• Log P: 2.0806022
• Molar Refractivity: 128.6093 cm^3
• Polarizability: 48.97588 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds