N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl}-3-methylbutanamide

• ChemBase ID: 222368
• Molecular Formular: C25H35N5O2
• Molecular Mass: 437.5777
• Monoisotopic Mass: 437.27907539
• SMILES: n12c(nc3c1ccc(c3)NC(=O)CC(C)C)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(CC(=O)Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C25H35N5O2/c1-17(2)12-24(31)26-19-8-9-22-20(13-19)27-23-15-29(25(32)16-30(22)23)14-18-6-5-11-28-10-4-3-7-21(18)28/h8-9,13,17-18,21H,3-7,10-12,14-16H2,1-2H3,(H,26,31)/t18-,21+/m0/s1
• InChIKey: JQYBOYAVXUNEFG-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}-3-methylbutanamide

Database IDs

• PubChem SID: 164278278
• PubChem CID: 39378015

CALCULATED PROPERTIES

• Acid pKa: 13.648342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8555374
• LogD (pH = 7.4): 0.6047867
• Log P: 2.5348973
• Molar Refractivity: 126.069 cm^3
• Polarizability: 49.535454 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