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

• ChemBase ID: 192049
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1cc(ccc1)C)cccc3
• Canonical SMILES: O=C(OC1CCN2C1=Nc1ccccc1C2)Nc1cccc(c1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-5-4-7-15(11-13)20-19(23)24-17-9-10-22-12-14-6-2-3-8-16(14)21-18(17)22/h2-8,11,17H,9-10,12H2,1H3,(H,20,23)
• InChIKey: ZMTGIYJAMVPNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247959
• PubChem CID: 3470284

CALCULATED PROPERTIES

• Acid pKa: 13.013379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.082371
• LogD (pH = 7.4): 3.320113
• Log P: 3.5248384
• Molar Refractivity: 95.6259 cm^3
• Polarizability: 35.0021 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds