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

• ChemBase ID: 223691
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: [C@]12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)Nc1nc(cs1)C
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1scc(n1)C
• InChI: InChI=1S/C20H22N4O3S/c1-3-4-11-23-17(26)14-7-5-6-8-15(14)24-16(25)9-10-20(23,24)18(27)22-19-21-13(2)12-28-19/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,22,27)/t20-/m1/s1
• InChIKey: QRNRMVJRXLKZDY-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279601
• PubChem CID: 49652417

CALCULATED PROPERTIES

• Acid pKa: 10.370104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7749455
• LogD (pH = 7.4): 2.7745101
• Log P: 2.774952
• Molar Refractivity: 106.4495 cm^3
• Polarizability: 39.87802 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