(1S,9S)-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 188784
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: n12c([C@@H]3CN(C(=O)NCc4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H25N3O4/c1-27-18-7-6-14(9-19(18)28-2)10-22-21(26)23-11-15-8-16(13-23)17-4-3-5-20(25)24(17)12-15/h3-7,9,15-16H,8,10-13H2,1-2H3,(H,22,26)/t15-,16-/m0/s1
• InChIKey: BOBSBQAEBYAFEL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9S)-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164244694
• PubChem CID: 1789012

CALCULATED PROPERTIES

• Acid pKa: 14.840317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6293495
• LogD (pH = 7.4): 0.62934977
• Log P: 0.62934977
• Molar Refractivity: 107.6066 cm^3
• Polarizability: 40.20796 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds