4-(3-methylbutyl)-1H,2H,3H,4H,7H,8H,9H,10H-pyrimido[4,5-c]isoquinoline-1,3,7-trione

• ChemBase ID: 222523
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1(c2c(c(=O)[nH]c1=O)c1c(cn2)C(=O)CCC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(=O)[nH]c(=O)c2c1ncc1c2CCCC1=O)C
• InChI: InChI=1S/C16H19N3O3/c1-9(2)6-7-19-14-13(15(21)18-16(19)22)10-4-3-5-12(20)11(10)8-17-14/h8-9H,3-7H2,1-2H3,(H,18,21,22)
• InChIKey: HNISIIYMLGPDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)-1H,2H,3H,4H,7H,8H,9H,10H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
• IUPAC Traditional name: 4-(3-methylbutyl)-2H,8H,9H,10H-pyrimido[4,5-c]isoquinoline-1,3,7-trione

Database IDs

• PubChem SID: 164278433
• PubChem CID: 24220450

CALCULATED PROPERTIES

• Acid pKa: 8.979983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9064528
• LogD (pH = 7.4): 1.8954501
• Log P: 1.9065957
• Molar Refractivity: 81.7395 cm^3
• Polarizability: 30.520756 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds