N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218549
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2cc(c(cc2)OC)OC)C=C3)CN(C1=O)Cc1ccncc1
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@]4([C@H]2C(=O)N(C4)Cc2ccncc2)O3)ccc1OC
• InChI: InChI=1S/C25H27N3O5/c1-31-18-4-3-16(13-20(18)32-2)8-12-27-23(29)21-19-5-9-25(33-19)15-28(24(30)22(21)25)14-17-6-10-26-11-7-17/h3-7,9-11,13,19,21-22H,8,12,14-15H2,1-2H3,(H,27,29)/t19-,21+,22+,25-/m0/s1
• InChIKey: PXEJCMCVHDBDIB-XSARVHFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274459
• PubChem CID: 25427631

CALCULATED PROPERTIES

• Acid pKa: 15.095866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.66725165
• LogD (pH = 7.4): 0.77523535
• Log P: 0.77685493
• Molar Refractivity: 121.4201 cm^3
• Polarizability: 46.863667 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds