2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate

C26H28N4O4 — CID 11655543

IUPAC2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
SMILESC[N@@+]1(CC(=O)Nc2cccnn2)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H28N4O4/c1-30(19-24(31)28-23-15-8-16-27-29-23)17-9-14-22(18-30)34-25(32)26(33,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,22H,9,14,17-19H2,1H3,(H,28,29,31)/t22?,30-/m1/s1
InChIKeyRRUGNBBOXQNTHS-GEFZVGADSA-N
MW460.53 g/mol
LogP1.87
Rot. Bonds7

About 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate

2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate (PubChem CID 11655543) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate.

Molecular Properties

Compound Name2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
PubChem CID11655543
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
SMILESC[N@@+]1(CC(=O)Nc2cccnn2)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H28N4O4/c1-30(19-24(31)28-23-15-8-16-27-29-23)17-9-14-22(18-30)34-25(32)26(33,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,22H,9,14,17-19H2,1H3,(H,28,29,31)/t22?,30-/m1/s1
InChIKeyRRUGNBBOXQNTHS-GEFZVGADSA-N
XLogP1.87
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73046138
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73070176
2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
CID 11546497
[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197997
[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87197870
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11532285
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 89412333
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87797364
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 89412335
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 72997194

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
The IUPAC name of 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate (CID 11655543) is 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate.
What is the SMILES notation for 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
The canonical SMILES for 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate is C[N@@+]1(CC(=O)Nc2cccnn2)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
The InChIKey is RRUGNBBOXQNTHS-GEFZVGADSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-30(19-24(31)28-23-15-8-16-27-29-23)17-9-14-22(18-30)34-25(32)26(33,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,22H,9,14,17-19H2,1H3,(H,28,29,31)/t22?,30-/m1/s1.
What are the key properties of 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate has a molecular weight of 460.53 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate is sourced from PubChem (CID 11655543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).