1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(4-methoxyphenyl)carbamate

• ChemBase ID: 189308
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1ccc(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1)NC(=O)OC1CCN2C1=Nc1ccccc1C2
• InChI: InChI=1S/C19H19N3O3/c1-24-15-8-6-14(7-9-15)20-19(23)25-17-10-11-22-12-13-4-2-3-5-16(13)21-18(17)22/h2-9,17H,10-12H2,1H3,(H,20,23)
• InChIKey: VNFDRPIDPODPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(4-methoxyphenyl)carbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(4-methoxyphenyl)carbamate

Database IDs

• PubChem SID: 164245218
• PubChem CID: 3746486

CALCULATED PROPERTIES

• Acid pKa: 13.264832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4112782
• LogD (pH = 7.4): 2.6490204
• Log P: 2.853746
• Molar Refractivity: 97.0479 cm^3
• Polarizability: 35.761467 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds