1-amino-5-(propan-2-yl)-6H,7H,8H,9H-furo[2,3-c]isoquinoline-2-carboxamide

• ChemBase ID: 222738
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(c(c2c(o1)nc(c1c2CCCC1)C(C)C)N)C(=O)N
• Canonical SMILES: CC(c1nc2oc(c(c2c2c1CCCC2)N)C(=O)N)C
• InChI: InChI=1S/C15H19N3O2/c1-7(2)12-9-6-4-3-5-8(9)10-11(16)13(14(17)19)20-15(10)18-12/h7H,3-6,16H2,1-2H3,(H2,17,19)
• InChIKey: DRHOOKFITQUQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-5-(propan-2-yl)-6H,7H,8H,9H-furo[2,3-c]isoquinoline-2-carboxamide
• IUPAC Traditional name: 1-amino-5-isopropyl-6H,7H,8H,9H-furo[2,3-c]isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164278648
• PubChem CID: 39378455

CALCULATED PROPERTIES

• Acid pKa: 15.048486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7010207
• LogD (pH = 7.4): 2.7010207
• Log P: 2.7010207
• Molar Refractivity: 77.6262 cm^3
• Polarizability: 29.058563 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds