(1S,9R)-11-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227501
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C1)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N4O2/c1-14-5-6-24-19(7-14)22-17(9-21(24)27)13-23-10-15-8-16(12-23)18-3-2-4-20(26)25(18)11-15/h2-7,9,15-16H,8,10-13H2,1H3
• InChIKey: GMVQCIQHXPGFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283411
• PubChem CID: 71754632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8896718
• LogD (pH = 7.4): -0.12783311
• Log P: 0.5583617
• Molar Refractivity: 108.5356 cm^3
• Polarizability: 39.228176 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds