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

• ChemBase ID: 222267
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NC1CCCCCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NC1CCCCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18(20-14-6-3-1-2-4-7-14)13-9-10-15-16(12-13)21-17-8-5-11-22(17)19(15)24/h9-10,12,14H,1-8,11H2,(H,20,23)
• InChIKey: ILDZARSAVJXNII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278177
• PubChem CID: 26737146

CALCULATED PROPERTIES

• Acid pKa: 14.052991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5417376
• LogD (pH = 7.4): 2.5422683
• Log P: 2.5422752
• Molar Refractivity: 94.7722 cm^3
• Polarizability: 34.776955 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds