5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-hexyl-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 215871
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCCCC)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCCCCn1c(=O)[nH]c(=O)c(c1O)C1N(CC)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H30N4O3/c1-3-5-6-9-13-27-22(29)18(21(28)25-23(27)30)20-19-16(12-14-26(20)4-2)15-10-7-8-11-17(15)24-19/h7-8,10-11,20,24,29H,3-6,9,12-14H2,1-2H3,(H,25,28,30)
• InChIKey: ZJYYXCXWQYQQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-hexyl-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-ethyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-hexyl-6-hydroxy-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164271781
• PubChem CID: 16406395

CALCULATED PROPERTIES

• Acid pKa: 7.3548155
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8707893
• LogD (pH = 7.4): 3.225005
• Log P: 3.3649461
• Molar Refractivity: 126.3837 cm^3
• Polarizability: 45.93452 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds