5,7-dimethyl-2-(quinolin-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 226752
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: C12(C(=O)C3(CN(C(N(C3)C2)c2nc3c(cc2)cccc3)C1)C)C
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H21N3O/c1-18-9-21-11-19(2,17(18)23)12-22(10-18)16(21)15-8-7-13-5-3-4-6-14(13)20-15/h3-8,16H,9-12H2,1-2H3
• InChIKey: YYHDJYBWJOJRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-(quinolin-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 5,7-dimethyl-2-(quinolin-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164282662
• PubChem CID: 71753905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.091366
• LogD (pH = 7.4): 3.228295
• Log P: 3.2303524
• Molar Refractivity: 88.5782 cm^3
• Polarizability: 36.33173 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds