[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

C25H34N5O4+ — CID 87197977

IUPAC[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
SMILESC[N+]1(C(C(N)=O)c2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-30(21(22(26)31)23-28-16-27-17-29-23)14-12-20(13-15-30)34-24(32)25(33,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,16-17,19-21,33H,3,6-7,10-15H2,1H3,(H-,26,31)/p+1
InChIKeyLAQZSRZAOBACMK-UHFFFAOYSA-O
MW468.58 g/mol
LogP2.02
Rot. Bonds7

About [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

[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 (PubChem CID 87197977) has the molecular formula C25H34N5O4+ and a molecular weight of 468.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87197977
Molecular FormulaC25H34N5O4+
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name[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
SMILESC[N+]1(C(C(N)=O)c2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-30(21(22(26)31)23-28-16-27-17-29-23)14-12-20(13-15-30)34-24(32)25(33,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,16-17,19-21,33H,3,6-7,10-15H2,1H3,(H-,26,31)/p+1
InChIKeyLAQZSRZAOBACMK-UHFFFAOYSA-O
XLogP2.02
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197910
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
[(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
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
(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-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 131730252
[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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[N+]1(C(C(N)=O)c2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)CC1.
What is the InChIKey of [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?
The InChIKey is LAQZSRZAOBACMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33N5O4/c1-30(21(22(26)31)23-28-16-27-17-29-23)14-12-20(13-15-30)34-24(32)25(33,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,16-17,19-21,33H,3,6-7,10-15H2,1H3,(H-,26,31)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 468.58 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87197977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).