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

• ChemBase ID: 224058
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: [C@]12(N(c3c(C(=O)N1CC(C)C)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1CC(C)C)cccc2
• InChI: InChI=1S/C23H25N3O4/c1-15(2)14-25-21(28)18-6-4-5-7-19(18)26-20(27)12-13-23(25,26)22(29)24-16-8-10-17(30-3)11-9-16/h4-11,15H,12-14H2,1-3H3,(H,24,29)/t23-/m1/s1
• InChIKey: GRMZCIPHHBSLFF-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279968
• PubChem CID: 49652701

CALCULATED PROPERTIES

• Acid pKa: 13.013088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0632718
• LogD (pH = 7.4): 3.0632708
• Log P: 3.0632718
• Molar Refractivity: 113.5101 cm^3
• Polarizability: 42.797607 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds