(11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-14-(2-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 199373
• Molecular Formular: C29H22N2O6
• Molecular Mass: 494.49478
• Monoisotopic Mass: 494.14778643
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1cc2c(OCO2)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1N([C@@H]2C(=O)c2ccc3c(c2)OCO3)C=Cc2c1cccc2
• InChI: InChI=1S/C29H22N2O6/c1-35-20-9-5-4-8-19(20)31-28(33)23-24(29(31)34)26(27(32)17-10-11-21-22(14-17)37-15-36-21)30-13-12-16-6-2-3-7-18(16)25(23)30/h2-14,23-26H,15H2,1H3/t23-,24+,25?,26-/m0/s1
• InChIKey: QNZNUVHZYHPTHE-HLMSNRGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-14-(2-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC Traditional name: (11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-14-(2-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

Database IDs

• PubChem SID: 164255283
• PubChem CID: 16399392

CALCULATED PROPERTIES

• Acid pKa: 12.007498
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.523066
• LogD (pH = 7.4): 3.4275725
• Log P: 3.4684653
• Molar Refractivity: 132.6822 cm^3
• Polarizability: 51.184933 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (2:1)
• Classification: Derivatives & analogs of Natural Compounds