tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate

C16H21ClN4O3 — CID 87278624

IUPACtert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3ccc(Cl)nc32)CC1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(23)20-8-6-10(7-9-20)21-13-11(18-14(21)22)4-5-12(17)19-13/h4-5,10H,6-9H2,1-3H3,(H,18,22)
InChIKeyHFIVGJRIMDYFNZ-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.95
Rot. Bonds1

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

tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate (PubChem CID 87278624) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
PubChem CID87278624
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Nametert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3ccc(Cl)nc32)CC1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(23)20-8-6-10(7-9-20)21-13-11(18-14(21)22)4-5-12(17)19-13/h4-5,10H,6-9H2,1-3H3,(H,18,22)
InChIKeyHFIVGJRIMDYFNZ-UHFFFAOYSA-N
XLogP2.95
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
ethyl 4-[5-(dimethylamino)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxylate
CID 66927257
ethyl 4-[5-(methylamino)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxylate
CID 90125332
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate (CID 87278624) is tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3ccc(Cl)nc32)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
The InChIKey is HFIVGJRIMDYFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(23)20-8-6-10(7-9-20)21-13-11(18-14(21)22)4-5-12(17)19-13/h4-5,10H,6-9H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87278624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).