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

• ChemBase ID: 223367
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: [C@]12(N(c3c(C(=O)N1CCC(C)C)cccc3)C(=O)CC2)C(=O)Nc1nccs1
• Canonical SMILES: CC(CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C20H22N4O3S/c1-13(2)8-11-23-17(26)14-5-3-4-6-15(14)24-16(25)7-9-20(23,24)18(27)22-19-21-10-12-28-19/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,21,22,27)/t20-/m1/s1
• InChIKey: FXURKSYTPOKKRS-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279277
• PubChem CID: 49652172

CALCULATED PROPERTIES

• Acid pKa: 10.368962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9305942
• LogD (pH = 7.4): 2.930158
• Log P: 2.930601
• Molar Refractivity: 106.4066 cm^3
• Polarizability: 39.958927 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