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

• ChemBase ID: 221944
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(c2c(c(=O)[nH]c1=O)c1c(C(=O)CC(C1)(C)C)cn2)CCC(C)C
• Canonical SMILES: CC(CCn1c(=O)[nH]c(=O)c2c1ncc1c2CC(CC1=O)(C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-10(2)5-6-21-15-14(16(23)20-17(21)24)11-7-18(3,4)8-13(22)12(11)9-19-15/h9-10H,5-8H2,1-4H3,(H,20,23,24)
• InChIKey: UPZUFIXDAYIYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277854
• PubChem CID: 24220479

CALCULATED PROPERTIES

• Acid pKa: 8.9784975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4935186
• LogD (pH = 7.4): 2.4824786
• Log P: 2.4936619
• Molar Refractivity: 90.7632 cm^3
• Polarizability: 34.186916 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