(1R,9S)-11-[2-(3,4,5-trimethoxyphenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 185884
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: n12c([C@@H]3CN(C(=O)Cc4cc(c(c(c4)OC)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H26N2O5/c1-27-18-8-14(9-19(28-2)22(18)29-3)10-21(26)23-11-15-7-16(13-23)17-5-4-6-20(25)24(17)12-15/h4-6,8-9,15-16H,7,10-13H2,1-3H3
• InChIKey: OWKMZVUFRNDJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[2-(3,4,5-trimethoxyphenyl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[2-(3,4,5-trimethoxyphenyl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164241794
• PubChem CID: 1797999

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6914145
• LogD (pH = 7.4): 0.6914147
• Log P: 0.6914147
• Molar Refractivity: 110.6057 cm^3
• Polarizability: 41.59781 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds