(7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217185
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCCc1c[nH]c2c1cccc2)C=C3)C1CCCC1
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C1CCCC1)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H27N3O3/c28-22(25-12-10-15-13-26-18-8-4-3-7-17(15)18)20-19-9-11-24(30-19)14-27(23(29)21(20)24)16-5-1-2-6-16/h3-4,7-9,11,13,16,19-21,26H,1-2,5-6,10,12,14H2,(H,25,28)/t19-,20+,21+,24-/m1/s1
• InChIKey: JMQHDPGEFRNBMV-MDAIXWLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-3-cyclopentyl-N-[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: (7S)-3-cyclopentyl-N-[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: 164273095
• PubChem CID: 71753265

CALCULATED PROPERTIES

• Acid pKa: 15.5119915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0388606
• LogD (pH = 7.4): 2.0388606
• Log P: 2.0388606
• Molar Refractivity: 113.5377 cm^3
• Polarizability: 44.944653 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds