[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C26H35N4O4+ — CID 87197910

IUPAC[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(C(C(N)=O)c2cccnn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C26H34N4O4/c1-30(23(24(27)31)22-13-8-16-28-29-22)17-14-21(15-18-30)34-25(32)26(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,8-10,13,16,20-21,23,33H,3,6-7,11-12,14-15,17-18H2,1H3,(H-,27,31)/p+1
InChIKeyXDPVVTXMXZOJPZ-UHFFFAOYSA-O
MW467.59 g/mol
LogP2.62
Rot. Bonds7

About [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 87197910) has the molecular formula C26H35N4O4+ and a molecular weight of 467.59 g/mol. Its IUPAC name is [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID87197910
Molecular FormulaC26H35N4O4+
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC Name[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(C(C(N)=O)c2cccnn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C26H34N4O4/c1-30(23(24(27)31)22-13-8-16-28-29-22)17-14-21(15-18-30)34-25(32)26(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,8-10,13,16,20-21,23,33H,3,6-7,11-12,14-15,17-18H2,1H3,(H-,27,31)/p+1
InChIKeyXDPVVTXMXZOJPZ-UHFFFAOYSA-O
XLogP2.62
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.62
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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Launch Full Analysis

Related Compounds

[1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197977
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
CID 87197811
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 131730252
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87457101
5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 3059296
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
[(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 87664683

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 87197910) is [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N+]1(C(C(N)=O)c2cccnn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)CC1.
What is the InChIKey of [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is XDPVVTXMXZOJPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N4O4/c1-30(23(24(27)31)22-13-8-16-28-29-22)17-14-21(15-18-30)34-25(32)26(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,8-10,13,16,20-21,23,33H,3,6-7,11-12,14-15,17-18H2,1H3,(H-,27,31)/p+1.
What are the key properties of [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 467.59 g/mol, XLogP of 2.62, 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-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87197910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).