[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

C27H38N3O3+ — CID 69370497

IUPAC[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2cnccn2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H38N3O3/c1-30(18-8-14-24-20-28-16-17-29-24)19-9-15-25(30)21-33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2,4-5,10-11,16-17,20,23,25,32H,3,6-9,12-15,18-19,21H2,1H3/q+1/t25?,27-,30?/m0/s1
InChIKeyLFFIBDWCRFKJHG-KGBLJUBMSA-N
MW452.62 g/mol
LogP4.03
Rot. Bonds9

About [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69370497) has the molecular formula C27H38N3O3+ and a molecular weight of 452.62 g/mol. Its IUPAC name is [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69370497
Molecular FormulaC27H38N3O3+
Molecular Weight452.62 g/mol
Exact Mass452.29
IUPAC Name[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2cnccn2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H38N3O3/c1-30(18-8-14-24-20-28-16-17-29-24)19-9-15-25(30)21-33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2,4-5,10-11,16-17,20,23,25,32H,3,6-9,12-15,18-19,21H2,1H3/q+1/t25?,27-,30?/m0/s1
InChIKeyLFFIBDWCRFKJHG-KGBLJUBMSA-N
XLogP4.03
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69370497) is [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCc2cnccn2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is LFFIBDWCRFKJHG-KGBLJUBMSA-N. The full InChI is InChI=1S/C27H38N3O3/c1-30(18-8-14-24-20-28-16-17-29-24)19-9-15-25(30)21-33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2,4-5,10-11,16-17,20,23,25,32H,3,6-9,12-15,18-19,21H2,1H3/q+1/t25?,27-,30?/m0/s1.
What are the key properties of [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 452.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69370497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).