8-methoxy-3-[(E)-[(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase ID: 190218
• Molecular Formular: C31H30N6O5
• Molecular Mass: 566.6071
• Monoisotopic Mass: 566.22776809
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/c1cc(CN3C[C@H]4c5n(c(=O)ccc5)C[C@H](C4)C3)c(cc1)OC)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/c1ccc(c(c1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C31H30N6O5/c1-41-22-7-8-24-23(12-22)28-29(33-24)30(39)37(31(40)34-28)32-13-18-6-9-26(42-2)21(10-18)17-35-14-19-11-20(16-35)25-4-3-5-27(38)36(25)15-19/h3-10,12-13,19-20,33H,11,14-17H2,1-2H3,(H,34,40)/b32-13+
• InChIKey: LFUNYVOCOLLFAW-JJKQSNDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[(E)-[(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC Traditional name: 8-methoxy-3-[(E)-[(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]amino]-1H,5H-pyrimido[5,4-b]indole-2,4-dione

Database IDs

• PubChem SID: 164246128
• PubChem CID: 16397462

CALCULATED PROPERTIES

• Acid pKa: 9.986307
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.20802544
• LogD (pH = 7.4): 1.9562285
• Log P: 2.9356751
• Molar Refractivity: 161.5432 cm^3
• Polarizability: 60.03784 Å^3
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds