5-[2-(3,4-dimethoxyphenyl)ethyl]-2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-morpholino[4,3-a]quinoline]-2,4,6-trione

• ChemBase ID: 209135
• Molecular Formular: C25H27N3O6
• Molecular Mass: 465.49838
• Monoisotopic Mass: 465.1899856
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1cc(c(cc1)OC)OC)C1N(c3c(C2)cccc3)CCOC1
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2COCC1
• InChI: InChI=1S/C25H27N3O6/c1-32-19-8-7-16(13-20(19)33-2)9-10-28-23(30)25(22(29)26-24(28)31)14-17-5-3-4-6-18(17)27-11-12-34-15-21(25)27/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,26,29,31)
• InChIKey: VIVTYDAVBLUEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-morpholino[4,3-a]quinoline]-2,4,6-trione
• IUPAC Traditional name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-morpholino[4,3-a]quinoline]-2,4,6-trione

Database IDs

• PubChem SID: 164265045
• PubChem CID: 4835181

CALCULATED PROPERTIES

• Acid pKa: 8.419231
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5143974
• LogD (pH = 7.4): 2.4757087
• Log P: 2.5149143
• Molar Refractivity: 123.6237 cm^3
• Polarizability: 47.408283 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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