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

• ChemBase ID: 223782
• Molecular Formular: C24H27N3O6
• Molecular Mass: 453.48768
• Monoisotopic Mass: 453.1899856
• SMILES: [C@]12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H27N3O6/c1-5-12-26-22(29)16-8-6-7-9-17(16)27-20(28)10-11-24(26,27)23(30)25-15-13-18(31-2)21(33-4)19(14-15)32-3/h6-9,13-14H,5,10-12H2,1-4H3,(H,25,30)/t24-/m1/s1
• InChIKey: PLUKWBZLMPZFFN-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279692
• PubChem CID: 49652487

CALCULATED PROPERTIES

• Acid pKa: 12.390435
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3829563
• LogD (pH = 7.4): 2.3829522
• Log P: 2.3829565
• Molar Refractivity: 121.9649 cm^3
• Polarizability: 46.04195 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds