(4aS,8aS)-3-ethyl-2,6-dimethyl-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrrolo[2,3-g]isoquinolin-4-one

• ChemBase ID: 129003
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: O=C1c2c([nH]c(c2CC)C)C[C@H]2[C@H]1CN(CC2)C
• Canonical SMILES: CCc1c(C)[nH]c2c1C(=O)[C@H]1[C@H](C2)CCN(C1)C
• InChI: InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1
• InChIKey: PVZMYDPRVUCJKV-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-3-ethyl-2,6-dimethyl-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrrolo[2,3-g]isoquinolin-4-one
• IUPAC Traditional name: piquindone
• Synonyms: Piquindone

Database IDs

• CAS Number: 78541-97-6
• PubChem SID: 162223305
• PubChem CID: 121903
• Chemspider ID: 108751
• Unique Ingredient Identifier: O1C9WXY65C
• Wikipedia Title: Piquindone

CALCULATED PROPERTIES

• Acid pKa: 15.383943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.61305696
• LogD (pH = 7.4): 1.1604207
• Log P: 2.0671017
• Molar Refractivity: 74.8019 cm^3
• Polarizability: 28.261541 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled