8-[(dimethylamino)methyl]-7-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 219631
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(=O)c2c(c(ccc2nc2n1CCC2)O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc2c1c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C14H17N3O2/c1-16(2)8-9-11(18)6-5-10-13(9)14(19)17-7-3-4-12(17)15-10/h5-6,18H,3-4,7-8H2,1-2H3
• InChIKey: QTJFXPZWLZSXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164275541
• PubChem CID: 16409525

CALCULATED PROPERTIES

• Acid pKa: 7.416889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7625808
• LogD (pH = 7.4): -0.21325938
• Log P: -0.053062093
• Molar Refractivity: 75.7055 cm^3
• Polarizability: 27.434319 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds