(1S,9R)-11-({6-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: 228003
• 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)cccc2C
• Canonical SMILES: Cc1cccc2n1c(=O)cc(n2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N4O2/c1-14-4-2-6-19-22-17(9-21(27)25(14)19)13-23-10-15-8-16(12-23)18-5-3-7-20(26)24(18)11-15/h2-7,9,15-16H,8,10-13H2,1H3
• InChIKey: STGIABNFCMGRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({6-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-({6-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: 164283913
• PubChem CID: 71755121

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9309603
• LogD (pH = 7.4): -0.16912164
• Log P: 0.51707315
• Molar Refractivity: 110.0727 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