N-benzyl-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217904
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2ccccc2)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)NCc1ccccc1
• InChI: InChI=1S/C26H25N3O3/c30-24(28-14-17-6-2-1-3-7-17)22-21-10-12-26(32-21)16-29(25(31)23(22)26)13-11-18-15-27-20-9-5-4-8-19(18)20/h1-10,12,15,21-23,27H,11,13-14,16H2,(H,28,30)/t21-,22-,23+,26-/m0/s1
• InChIKey: KQJNAGFUOFNHFR-WOLJRWFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273814
• PubChem CID: 25581981

CALCULATED PROPERTIES

• Acid pKa: 15.288099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4086318
• LogD (pH = 7.4): 2.4086318
• Log P: 2.4086318
• Molar Refractivity: 121.7371 cm^3
• Polarizability: 47.90624 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds