8-methoxy-3-({[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}amino)-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase ID: 187591
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c12c([nH]c(=O)n(c1=O)N=CC1C(CC(=CC1)CCC=C(C)C)C)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)N=CC1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C25H30N4O3/c1-15(2)6-5-7-17-8-9-18(16(3)12-17)14-26-29-24(30)23-22(28-25(29)31)20-13-19(32-4)10-11-21(20)27-23/h6,8,10-11,13-14,16,18,27H,5,7,9,12H2,1-4H3,(H,28,31)
• InChIKey: ZTMKRAFIEVYSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-({[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}amino)-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC Traditional name: 8-methoxy-3-({[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}amino)-1H,5H-pyrimido[5,4-b]indole-2,4-dione

Database IDs

• PubChem SID: 164243501
• PubChem CID: 3585253

CALCULATED PROPERTIES

• Acid pKa: 9.977934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.271239
• LogD (pH = 7.4): 5.27019
• Log P: 5.271253
• Molar Refractivity: 128.3307 cm^3
• Polarizability: 48.49644 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds