4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate

C12H14N4O4 — CID 66939387

IUPAC4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(n2c(=O)[nH]c3c2ccc[n+]3O)CC1
InChIInChI=1S/C12H14N4O4/c17-11-13-10-9(2-1-5-15(10)20)16(11)8-3-6-14(7-4-8)12(18)19/h1-2,5,8,20H,3-4,6-7H2,(H,18,19)
InChIKeyNFLDHDIBCQMWBK-UHFFFAOYSA-N
MW278.27 g/mol
LogP-1.17
Rot. Bonds1

About 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate

4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate (PubChem CID 66939387) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate
PubChem CID66939387
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(n2c(=O)[nH]c3c2ccc[n+]3O)CC1
InChIInChI=1S/C12H14N4O4/c17-11-13-10-9(2-1-5-15(10)20)16(11)8-3-6-14(7-4-8)12(18)19/h1-2,5,8,20H,3-4,6-7H2,(H,18,19)
InChIKeyNFLDHDIBCQMWBK-UHFFFAOYSA-N
XLogP-1.17
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 69314248
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
potassium;hydride;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 174628574
3-[1-(2-bromobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 44756975
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992
3-[1-(1-aminocyclohexanecarbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274805
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
3-[1-[1-(aminomethyl)cyclopentanecarbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968040
3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178
3-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142654855
3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735717

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate?
The IUPAC name of 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate (CID 66939387) is 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate?
The canonical SMILES for 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate is O=C([O-])N1CCC(n2c(=O)[nH]c3c2ccc[n+]3O)CC1.
What is the InChIKey of 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate?
The InChIKey is NFLDHDIBCQMWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c17-11-13-10-9(2-1-5-15(10)20)16(11)8-3-6-14(7-4-8)12(18)19/h1-2,5,8,20H,3-4,6-7H2,(H,18,19).
What are the key properties of 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate?
4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate has a molecular weight of 278.27 g/mol, XLogP of -1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2-oxo-3H-imidazo[4,5-b]pyridin-4-ium-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66939387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).