N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 181721
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCCc4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H31N3O5/c1-32-21-7-6-17(13-22(21)33-2)10-11-26-23(29)8-9-24(30)27-14-18-12-19(16-27)20-4-3-5-25(31)28(20)15-18/h3-7,13,18-19H,8-12,14-16H2,1-2H3,(H,26,29)/t18-,19+/m1/s1
• InChIKey: YLPJBIIAJUXMIW-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide; N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide; N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164237631
• PubChem CID: 16395265

CALCULATED PROPERTIES

• Acid pKa: 15.530968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2694751
• LogD (pH = 7.4): 0.26947662
• Log P: 0.26947665
• Molar Refractivity: 126.4004 cm^3
• Polarizability: 47.654934 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds