8-methoxy-3-[(E)-{[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase ID: 187027
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/[C@@H]1CC(=C(C[C@@H]1C)C)C)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/[C@@H]1CC(=C(C[C@@H]1C)C)C
• InChI: InChI=1S/C21H24N4O3/c1-11-7-13(3)14(8-12(11)2)10-22-25-20(26)19-18(24-21(25)27)16-9-15(28-4)5-6-17(16)23-19/h5-6,9-10,13-14,23H,7-8H2,1-4H3,(H,24,27)/b22-10+/t13-,14-/m0/s1
• InChIKey: ZPDWUVYSLUJLPN-YHHINRMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[(E)-{[(1R,6S)-3,4,6-trimethylcyclohex-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-[(E)-{[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-1H,5H-pyrimido[5,4-b]indole-2,4-dione

Database IDs

• PubChem SID: 164242937
• PubChem CID: 16396715

CALCULATED PROPERTIES

• Acid pKa: 9.977934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8548858
• LogD (pH = 7.4): 3.8538368
• Log P: 3.8549001
• Molar Refractivity: 108.8101 cm^3
• Polarizability: 41.37031 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds