(1S,9R)-11-(5-aminopyridin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 225036
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n12c([C@@H]3CN(c4ncc(N)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H18N4O/c17-13-4-5-15(18-7-13)19-8-11-6-12(10-19)14-2-1-3-16(21)20(14)9-11/h1-5,7,11-12H,6,8-10,17H2
• InChIKey: ZKMHHKVIFIUTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(5-aminopyridin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(5-aminopyridin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164280946
• PubChem CID: 52905633

CALCULATED PROPERTIES

• Polarizability: 30.506296 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60288936
• LogD (pH = 7.4): 0.4332056
• Log P: 0.5421737
• Molar Refractivity: 85.5785 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds