(3aR)-N-(5-methyl-1,3-thiazol-2-yl)-4-(3-methylbutyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223708
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: [C@]12(N(c3c(C(=O)N1CCC(C)C)cccc3)C(=O)CC2)C(=O)Nc1ncc(s1)C
• Canonical SMILES: CC(CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ncc(s1)C)C
• InChI: InChI=1S/C21H24N4O3S/c1-13(2)9-11-24-18(27)15-6-4-5-7-16(15)25-17(26)8-10-21(24,25)19(28)23-20-22-12-14(3)29-20/h4-7,12-13H,8-11H2,1-3H3,(H,22,23,28)/t21-/m1/s1
• InChIKey: BVWWSXZHPKAGCA-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR)-N-(5-methyl-1,3-thiazol-2-yl)-4-(3-methylbutyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: (3aR)-N-(5-methyl-1,3-thiazol-2-yl)-4-(3-methylbutyl)-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279618
• PubChem CID: 49652431

CALCULATED PROPERTIES

• Acid pKa: 10.449043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.576453
• LogD (pH = 7.4): 3.5760932
• Log P: 3.5764616
• Molar Refractivity: 111.4629 cm^3
• Polarizability: 41.713318 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds