propan-2-yl 4-[(3aR)-4-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-amido]benzoate

• ChemBase ID: 223685
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: [C@]12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)OC(C)C)cc1
• Canonical SMILES: CC(OC(=O)c1ccc(cc1)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1C)cccc2)C
• InChI: InChI=1S/C23H23N3O5/c1-14(2)31-21(29)15-8-10-16(11-9-15)24-22(30)23-13-12-19(27)26(23)18-7-5-4-6-17(18)20(28)25(23)3/h4-11,14H,12-13H2,1-3H3,(H,24,30)/t23-/m1/s1
• InChIKey: WPNUELIEYSEEQG-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-[(3aR)-4-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-amido]benzoate
• IUPAC Traditional name: isopropyl 4-[(3aR)-4-methyl-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazoline-3a-amido]benzoate

Database IDs

• PubChem SID: 164279595
• PubChem CID: 49652412

CALCULATED PROPERTIES

• Acid pKa: 12.020235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7534997
• LogD (pH = 7.4): 2.75349
• Log P: 2.7534997
• Molar Refractivity: 114.4954 cm^3
• Polarizability: 42.88866 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds