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

• ChemBase ID: 201084
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC1=CCCCC1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C23H26N4O3/c28-21-18(20-19-16(10-12-24-20)15-8-4-5-9-17(15)25-19)22(29)27(23(30)26-21)13-11-14-6-2-1-3-7-14/h4-6,8-9,20,24-25,28H,1-3,7,10-13H2,(H,26,30)
• InChIKey: QVNIXGQJSFDVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256994
• PubChem CID: 3747191

CALCULATED PROPERTIES

• Acid pKa: 6.3743954
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.156462
• LogD (pH = 7.4): 1.917369
• Log P: 1.9370161
• Molar Refractivity: 124.5378 cm^3
• Polarizability: 44.964 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds