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

• ChemBase ID: 227093
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C12(C(=O)C3(CN(C(N(C2)C3)c2nc3c(cc2)cccc3)C1)CCC)C
• Canonical SMILES: CCCC12CN3CC(C2=O)(CN(C1)C3c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C21H25N3O/c1-3-10-21-13-23-11-20(2,19(21)25)12-24(14-21)18(23)17-9-8-15-6-4-5-7-16(15)22-17/h4-9,18H,3,10-14H2,1-2H3
• InChIKey: KNXBDVRGZSQDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283003
• PubChem CID: 71754230

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.910481
• LogD (pH = 7.4): 4.116123
• 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

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds