[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

C24H31N4O4+ — CID 131730252

IUPAC[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(C(C(N)=O)c2cnccn2)CCCC1OC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C24H30N4O4/c1-28(21(22(25)29)19-16-26-13-14-27-19)15-7-12-20(28)32-23(30)24(31,18-10-5-6-11-18)17-8-3-2-4-9-17/h2-4,8-9,13-14,16,18,20-21,31H,5-7,10-12,15H2,1H3,(H-,25,29)/p+1
InChIKeyBFWSVBBXICXEIF-UHFFFAOYSA-O
MW439.54 g/mol
LogP2.19
Rot. Bonds7

About [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 131730252) has the molecular formula C24H31N4O4+ and a molecular weight of 439.54 g/mol. Its IUPAC name is [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID131730252
Molecular FormulaC24H31N4O4+
Molecular Weight439.54 g/mol
Exact Mass439.23
IUPAC Name[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(C(C(N)=O)c2cnccn2)CCCC1OC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C24H30N4O4/c1-28(21(22(25)29)19-16-26-13-14-27-19)15-7-12-20(28)32-23(30)24(31,18-10-5-6-11-18)17-8-3-2-4-9-17/h2-4,8-9,13-14,16,18,20-21,31H,5-7,10-12,15H2,1H3,(H-,25,29)/p+1
InChIKeyBFWSVBBXICXEIF-UHFFFAOYSA-O
XLogP2.19
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 131730252) is [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(C(C(N)=O)c2cnccn2)CCCC1OC(=O)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is BFWSVBBXICXEIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O4/c1-28(21(22(25)29)19-16-26-13-14-27-19)15-7-12-20(28)32-23(30)24(31,18-10-5-6-11-18)17-8-3-2-4-9-17/h2-4,8-9,13-14,16,18,20-21,31H,5-7,10-12,15H2,1H3,(H-,25,29)/p+1.
What are the key properties of [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 439.54 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 131730252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).