(1S,9S)-11-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 188632
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H26N4O2/c29-23-7-3-6-22-17-10-16(12-28(22)23)11-26(13-17)15-24(30)27-9-8-21-19(14-27)18-4-1-2-5-20(18)25-21/h1-7,16-17,25H,8-15H2/t16?,17-/m0/s1
• InChIKey: KYJQSBPGHQUQST-DJNXLDHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164244542
• PubChem CID: 1781295

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.307525
• LogD (pH = 7.4): 0.36570823
• Log P: 0.77601045
• Molar Refractivity: 118.9198 cm^3
• Polarizability: 45.543846 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds