N-(3-methoxyphenyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222413
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1cc(OC)ccc1)cc3
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C19H17N3O3/c1-25-14-5-2-4-13(11-14)20-18(23)12-7-8-15-16(10-12)21-17-6-3-9-22(17)19(15)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,20,23)
• InChIKey: MBOJODSXRNRTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278323
• PubChem CID: 8714122

CALCULATED PROPERTIES

• Acid pKa: 11.335788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1578717
• LogD (pH = 7.4): 2.1582794
• Log P: 2.158333
• Molar Refractivity: 97.1786 cm^3
• Polarizability: 34.913662 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds