5-(4-methoxyphenyl)-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: 208605
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: C12(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)C1N(c3c(C2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2CCC1
• InChI: InChI=1S/C22H21N3O4/c1-29-16-10-8-15(9-11-16)25-20(27)22(19(26)23-21(25)28)13-14-5-2-3-6-17(14)24-12-4-7-18(22)24/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,23,26,28)
• InChIKey: XJEGMQBLQAUOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164264515
• PubChem CID: 4834567

CALCULATED PROPERTIES

• Acid pKa: 7.9007936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9388843
• LogD (pH = 7.4): 2.8241072
• Log P: 2.9417076
• Molar Refractivity: 106.037 cm^3
• Polarizability: 40.462032 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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