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

• ChemBase ID: 223871
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: [C@]12(N(c3c(C(=O)N1C(C)C)cccc3)C(=O)CC2)C(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1C(C)C)cccc2
• InChI: InChI=1S/C23H25N3O5/c1-14(2)25-21(28)18-7-5-6-8-19(18)26-20(27)9-10-23(25,26)22(29)24-15-11-16(30-3)13-17(12-15)31-4/h5-8,11-14H,9-10H2,1-4H3,(H,24,29)/t23-/m1/s1
• InChIKey: AHIVXMDHDIKKEK-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279781
• PubChem CID: 49652556

CALCULATED PROPERTIES

• Acid pKa: 12.038402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4346802
• LogD (pH = 7.4): 2.434671
• Log P: 2.4346805
• Molar Refractivity: 115.3965 cm^3
• Polarizability: 43.498672 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds