3a-methyl-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazolin-1-one

• ChemBase ID: 220540
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N12C(Nc3c(C2)cccc3)(CCC1=O)C
• Canonical SMILES: O=C1CCC2(N1Cc1ccccc1N2)C
• InChI: InChI=1S/C12H14N2O/c1-12-7-6-11(15)14(12)8-9-4-2-3-5-10(9)13-12/h2-5,13H,6-8H2,1H3
• InChIKey: VZZCSSUDWYPEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3a-methyl-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazolin-1-one
• IUPAC Traditional name: 3a-methyl-2H,3H,4H,9H-pyrrolo[2,1-b]quinazolin-1-one

Database IDs

• PubChem SID: 164276450
• PubChem CID: 17168630

CALCULATED PROPERTIES

• Acid pKa: 15.127724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0148449
• LogD (pH = 7.4): 1.01503
• Log P: 1.0150324
• Molar Refractivity: 59.8618 cm^3
• Polarizability: 22.262007 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds