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

• ChemBase ID: 209587
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1cc(c(cc1)OC)OC)C1N(c3c(C2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2CCC1
• InChI: InChI=1S/C25H27N3O5/c1-32-19-10-9-16(14-20(19)33-2)11-13-28-23(30)25(22(29)26-24(28)31)15-17-6-3-4-7-18(17)27-12-5-8-21(25)27/h3-4,6-7,9-10,14,21H,5,8,11-13,15H2,1-2H3,(H,26,29,31)
• InChIKey: PWMQBAAJQGLVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265497
• PubChem CID: 4835659

CALCULATED PROPERTIES

• Acid pKa: 8.420118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.137577
• LogD (pH = 7.4): 3.1000674
• Log P: 3.1392124
• Molar Refractivity: 122.0902 cm^3
• Polarizability: 46.688656 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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