7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(pyridin-3-yl)piperidin-1-yl]heptanamide

• ChemBase ID: 188918
• Molecular Formular: C30H47N3O3
• Molecular Mass: 497.71248
• Monoisotopic Mass: 497.36174238
• SMILES: N1(NC(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)C(c2cnccc2)CCCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C30H47N3O3/c1-2-3-6-13-26(34)19-17-24-18-20-29(35)27(24)14-7-4-5-8-16-30(36)32-33-22-10-9-15-28(33)25-12-11-21-31-23-25/h11-12,17,19,21,23-24,26-28,34H,2-10,13-16,18,20,22H2,1H3,(H,32,36)/b19-17+/t24-,26-,27+,28?/m0/s1
• InChIKey: UGNZATKVSVPLRD-PMDONZCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(pyridin-3-yl)piperidin-1-yl]heptanamide
• IUPAC Traditional name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(pyridin-3-yl)piperidin-1-yl]heptanamide

Database IDs

• PubChem SID: 164244828
• PubChem CID: 16397211

CALCULATED PROPERTIES

• Acid pKa: 12.083527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2190995
• LogD (pH = 7.4): 5.219324
• Log P: 5.219335
• Molar Refractivity: 146.0635 cm^3
• Polarizability: 57.096653 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds