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

• ChemBase ID: 227004
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C12(C(=O)C3(CN(C(N(C3)C2)c2nc3c(cc2)cccc3)C1)CC)CC
• Canonical SMILES: CCC12CN3CC(C2=O)(CN(C1)C3c1ccc2c(n1)cccc2)CC
• InChI: InChI=1S/C21H25N3O/c1-3-20-11-23-13-21(4-2,19(20)25)14-24(12-20)18(23)17-10-9-15-7-5-6-8-16(15)22-17/h5-10,18H,3-4,11-14H2,1-2H3
• InChIKey: DOGBCINLQYCTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282914
• PubChem CID: 71754146

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8427906
• LogD (pH = 7.4): 4.114645
• Log P: 4.1194897
• Molar Refractivity: 97.7802 cm^3
• Polarizability: 40.024406 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds