3-[2-(cyclohex-1-en-1-yl)ethyl]-6-hydroxy-5-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 213934
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC1=CCCCC1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)CCC1=CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H28N4O3/c1-27-13-12-17-16-9-5-6-10-18(16)25-20(17)21(27)19-22(29)26-24(31)28(23(19)30)14-11-15-7-3-2-4-8-15/h5-7,9-10,21,25,29H,2-4,8,11-14H2,1H3,(H,26,31)
• InChIKey: KWUIYOMYMPIQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269844
• PubChem CID: 4869159

CALCULATED PROPERTIES

• Acid pKa: 7.229976
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5558698
• LogD (pH = 7.4): 2.7112706
• Log P: 2.8883054
• Molar Refractivity: 129.8325 cm^3
• Polarizability: 46.80648 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds