benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium

C28H39N2O2+ — CID 87744648

IUPACbenzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)C(C(=O)C(O)(c1ccccc1)C1CCCC1)C1CCNCC1
InChIInChI=1S/C28H39N2O2/c1-30(2,21-22-11-5-3-6-12-22)26(23-17-19-29-20-18-23)27(31)28(32,25-15-9-10-16-25)24-13-7-4-8-14-24/h3-8,11-14,23,25-26,29,32H,9-10,15-21H2,1-2H3/q+1
InChIKeyXCVGEENZJHAGBY-UHFFFAOYSA-N
MW435.63 g/mol
LogP4.28
Rot. Bonds8

About benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium

benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium (PubChem CID 87744648) has the molecular formula C28H39N2O2+ and a molecular weight of 435.63 g/mol. Its IUPAC name is benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium
PubChem CID87744648
Molecular FormulaC28H39N2O2+
Molecular Weight435.63 g/mol
Exact Mass435.30
IUPAC Namebenzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)C(C(=O)C(O)(c1ccccc1)C1CCCC1)C1CCNCC1
InChIInChI=1S/C28H39N2O2/c1-30(2,21-22-11-5-3-6-12-22)26(23-17-19-29-20-18-23)27(31)28(32,25-15-9-10-16-25)24-13-7-4-8-14-24/h3-8,11-14,23,25-26,29,32H,9-10,15-21H2,1-2H3/q+1
InChIKeyXCVGEENZJHAGBY-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium?
The IUPAC name of benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium (CID 87744648) is benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium.
What is the SMILES notation for benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium?
The canonical SMILES for benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium is C[N+](C)(Cc1ccccc1)C(C(=O)C(O)(c1ccccc1)C1CCCC1)C1CCNCC1.
What is the InChIKey of benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium?
The InChIKey is XCVGEENZJHAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N2O2/c1-30(2,21-22-11-5-3-6-12-22)26(23-17-19-29-20-18-23)27(31)28(32,25-15-9-10-16-25)24-13-7-4-8-14-24/h3-8,11-14,23,25-26,29,32H,9-10,15-21H2,1-2H3/q+1.
What are the key properties of benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium?
benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium has a molecular weight of 435.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-cyclopentyl-3-hydroxy-2-oxo-3-phenyl-1-piperidin-4-ylpropyl)-dimethylazanium is sourced from PubChem (CID 87744648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).