[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C25H34N5O4+ — CID 11662745

IUPAC[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N@@+]1(CC(=O)Nc2ncncn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C25H33N5O4/c1-30(16-22(31)29-24-27-17-26-18-28-24)14-8-13-21(15-30)34-23(32)25(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,9-10,17-18,20-21,33H,3,6-8,11-16H2,1H3/p+1/t21?,25?,30-/m1/s1
InChIKeyMEHUJEGPUFPPPL-VDOBOPNRSA-O
MW468.58 g/mol
LogP2.43
Rot. Bonds7

About [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 11662745) has the molecular formula C25H34N5O4+ and a molecular weight of 468.58 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID11662745
Molecular FormulaC25H34N5O4+
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N@@+]1(CC(=O)Nc2ncncn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C25H33N5O4/c1-30(16-22(31)29-24-27-17-26-18-28-24)14-8-13-21(15-30)34-23(32)25(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,9-10,17-18,20-21,33H,3,6-8,11-16H2,1H3/p+1/t21?,25?,30-/m1/s1
InChIKeyMEHUJEGPUFPPPL-VDOBOPNRSA-O
XLogP2.43
TPSA114.30 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 ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 11662745) is [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N@@+]1(CC(=O)Nc2ncncn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is MEHUJEGPUFPPPL-VDOBOPNRSA-O. The full InChI is InChI=1S/C25H33N5O4/c1-30(16-22(31)29-24-27-17-26-18-28-24)14-8-13-21(15-30)34-23(32)25(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,9-10,17-18,20-21,33H,3,6-8,11-16H2,1H3/p+1/t21?,25?,30-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 468.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11662745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).