4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate

C15H23N5O7 — CID 44561706

IUPAC4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate
SMILESCc1c(CN2CCC(Cc3cnc[nH]3)CC2)no[n+]1[O-].O.O=C(O)C(=O)O
InChIInChI=1S/C13H19N5O2.C2H2O4.H2O/c1-10-13(16-20-18(10)19)8-17-4-2-11(3-5-17)6-12-7-14-9-15-12;3-1(4)2(5)6;/h7,9,11H,2-6,8H2,1H3,(H,14,15);(H,3,4)(H,5,6);1H2
InChIKeyAIWBORJEGOPZEE-UHFFFAOYSA-N
MW385.38 g/mol
LogP-0.87
Rot. Bonds4

About 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate

4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate (PubChem CID 44561706) has the molecular formula C15H23N5O7 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate.

Molecular Properties

Compound Name4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate
PubChem CID44561706
Molecular FormulaC15H23N5O7
Molecular Weight385.38 g/mol
Exact Mass385.16
IUPAC Name4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate
SMILESCc1c(CN2CCC(Cc3cnc[nH]3)CC2)no[n+]1[O-].O.O=C(O)C(=O)O
InChIInChI=1S/C13H19N5O2.C2H2O4.H2O/c1-10-13(16-20-18(10)19)8-17-4-2-11(3-5-17)6-12-7-14-9-15-12;3-1(4)2(5)6;/h7,9,11H,2-6,8H2,1H3,(H,14,15);(H,3,4)(H,5,6);1H2
InChIKeyAIWBORJEGOPZEE-UHFFFAOYSA-N
XLogP-0.87
TPSA190.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11327520
1-ethyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11164099
4-benzyl-1-(1H-imidazol-5-ylmethyl)piperidine
CID 141030931
N-(cyclopropylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]acetamide
CID 136573782
1-[[1-(1H-imidazol-5-ylmethyl)azepan-4-yl]methyl]pyrrolo[1,2-a]pyrazine
CID 110098856
4-(1H-imidazol-5-ylmethyl)-1-propan-2-ylpiperidine;dihydrobromide
CID 11210868
4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
CID 134524324
1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate
CID 44561659
4-(fluoromethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
CID 154760047
1-(1H-imidazol-5-ylmethyl)-N-methylpiperidin-4-amine
CID 69118261
4-(1H-imidazol-5-ylmethyl)piperidine
CID 3035842
[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111105

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate?
The IUPAC name of 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate (CID 44561706) is 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate.
What is the SMILES notation for 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate?
The canonical SMILES for 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate is Cc1c(CN2CCC(Cc3cnc[nH]3)CC2)no[n+]1[O-].O.O=C(O)C(=O)O.
What is the InChIKey of 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate?
The InChIKey is AIWBORJEGOPZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.C2H2O4.H2O/c1-10-13(16-20-18(10)19)8-17-4-2-11(3-5-17)6-12-7-14-9-15-12;3-1(4)2(5)6;/h7,9,11H,2-6,8H2,1H3,(H,14,15);(H,3,4)(H,5,6);1H2.
What are the key properties of 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate?
4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate has a molecular weight of 385.38 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium;oxalic acid;hydrate is sourced from PubChem (CID 44561706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).