N-[(11aR)-1,4-dioxo-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinolin-2-yl](tert-butoxy)formamide

• ChemBase ID: 192033
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N12[C@@H](C(=O)N(CC1=O)NC(=O)OC(C)(C)C)Cc1c(C2)cccc1
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)18-20-10-14(21)19-9-12-7-5-4-6-11(12)8-13(19)15(20)22/h4-7,13H,8-10H2,1-3H3,(H,18,23)/t13-/m1/s1
• InChIKey: SBGYHJWIDROVMZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(11aR)-1,4-dioxo-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinolin-2-yl](tert-butoxy)formamide
• IUPAC Traditional name: N-[(11aR)-1,4-dioxo-3H,6H,11H,11aH-piperazino[1,2-b]isoquinolin-2-yl](tert-butoxy)formamide

Database IDs

• PubChem SID: 164247943
• PubChem CID: 6545265

CALCULATED PROPERTIES

• Acid pKa: 11.218996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0732281
• LogD (pH = 7.4): 1.0731705
• Log P: 1.073229
• Molar Refractivity: 86.4663 cm^3
• Polarizability: 33.498024 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds