[(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

C25H33N4O4+ — CID 11532541

IUPAC[(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N@@+]1(CC(=O)Nc2cnccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C25H32N4O4/c1-29(18-23(30)28-22-16-26-13-14-27-22)15-7-12-21(17-29)33-24(31)25(32,20-10-5-6-11-20)19-8-3-2-4-9-19/h2-4,8-9,13-14,16,20-21,32H,5-7,10-12,15,17-18H2,1H3/p+1/t21?,25?,29-/m1/s1
InChIKeyWPPGFIDNDKXMIK-CXBZOWBPSA-O
MW453.56 g/mol
LogP2.65
Rot. Bonds7

About [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

[(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 11532541) has the molecular formula C25H33N4O4+ and a molecular weight of 453.56 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID11532541
Molecular FormulaC25H33N4O4+
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name[(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N@@+]1(CC(=O)Nc2cnccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C25H32N4O4/c1-29(18-23(30)28-22-16-26-13-14-27-22)15-7-12-21(17-29)33-24(31)25(32,20-10-5-6-11-20)19-8-3-2-4-9-19/h2-4,8-9,13-14,16,20-21,32H,5-7,10-12,15,17-18H2,1H3/p+1/t21?,25?,29-/m1/s1
InChIKeyWPPGFIDNDKXMIK-CXBZOWBPSA-O
XLogP2.65
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.65
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 [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 11532541) is [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N@@+]1(CC(=O)Nc2cnccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is WPPGFIDNDKXMIK-CXBZOWBPSA-O. The full InChI is InChI=1S/C25H32N4O4/c1-29(18-23(30)28-22-16-26-13-14-27-22)15-7-12-21(17-29)33-24(31)25(32,20-10-5-6-11-20)19-8-3-2-4-9-19/h2-4,8-9,13-14,16,20-21,32H,5-7,10-12,15,17-18H2,1H3/p+1/t21?,25?,29-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 453.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11532541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).