4-(4-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)benzoic acid

• ChemBase ID: 209821
• Molecular Formular: C23H20N4O6
• Molecular Mass: 448.4281
• Monoisotopic Mass: 448.13828438
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(C(=O)O)cc1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H20N4O6/c1-33-13-6-7-16-15(10-13)14-8-9-24-19(18(14)25-16)17-20(28)26-23(32)27(21(17)29)12-4-2-11(3-5-12)22(30)31/h2-7,10,19,24-25,28H,8-9H2,1H3,(H,26,32)(H,30,31)
• InChIKey: GISWXJGBESOJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,6-dioxo-3H-pyrimidin-1-yl)benzoic acid

Database IDs

• PubChem SID: 164265731
• PubChem CID: 4835898

CALCULATED PROPERTIES

• Acid pKa: 3.9825206
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.6716926
• LogD (pH = 7.4): -2.2518947
• Log P: -0.5594652
• Molar Refractivity: 126.7618 cm^3
• Polarizability: 45.654736 Å^3
• Polar Surface Area: 143.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds