tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine

C29H27Cl2N12O3+ — CID 159600921

IUPACtert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine
SMILESCC(C)(C)OC(=O)n1cnc2c(Cl)ccnc21.Clc1ccnc2nc[nH]c12.O[n+]1cccc2[nH]cnc21.c1cnc2nc[nH]c2c1
InChIInChI=1S/C11H12ClN3O2.C6H4ClN3.C6H5N3O.C6H5N3/c1-11(2,3)17-10(16)15-6-14-8-7(12)4-5-13-9(8)15;7-4-1-2-8-6-5(4)9-3-10-6;10-9-3-1-2-5-6(9)8-4-7-5;1-2-5-6(7-3-1)9-4-8-5/h4-6H,1-3H3;1-3H,(H,8,9,10);1-4,10H;1-4H,(H,7,8,9)/p+1
InChIKeyYAIQFQKZOQPMHF-UHFFFAOYSA-O
MW662.52 g/mol
LogP5.52
Rot. Bonds

About tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine

tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine (PubChem CID 159600921) has the molecular formula C29H27Cl2N12O3+ and a molecular weight of 662.52 g/mol. Its IUPAC name is tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Nametert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine
PubChem CID159600921
Molecular FormulaC29H27Cl2N12O3+
Molecular Weight662.52 g/mol
Exact Mass661.17
IUPAC Nametert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine
SMILESCC(C)(C)OC(=O)n1cnc2c(Cl)ccnc21.Clc1ccnc2nc[nH]c12.O[n+]1cccc2[nH]cnc21.c1cnc2nc[nH]c2c1
InChIInChI=1S/C11H12ClN3O2.C6H4ClN3.C6H5N3O.C6H5N3/c1-11(2,3)17-10(16)15-6-14-8-7(12)4-5-13-9(8)15;7-4-1-2-8-6-5(4)9-3-10-6;10-9-3-1-2-5-6(9)8-4-7-5;1-2-5-6(7-3-1)9-4-8-5/h4-6H,1-3H3;1-3H,(H,8,9,10);1-4,10H;1-4H,(H,7,8,9)/p+1
InChIKeyYAIQFQKZOQPMHF-UHFFFAOYSA-O
XLogP5.52
TPSA192.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.52
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 2-chloropurine-9-carboxylate
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tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 11132071
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
tert-butyl N-(1H-imidazo[4,5-c]pyridin-4-yl)carbamate
CID 70964464
tert-butyl 2-bromo-4-chloropyridine-3-carboxylate
CID 166524653
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 137197215
tert-butyl N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]carbamate
CID 57366772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine?
The IUPAC name of tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine (CID 159600921) is tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine?
The canonical SMILES for tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine is CC(C)(C)OC(=O)n1cnc2c(Cl)ccnc21.Clc1ccnc2nc[nH]c12.O[n+]1cccc2[nH]cnc21.c1cnc2nc[nH]c2c1.
What is the InChIKey of tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine?
The InChIKey is YAIQFQKZOQPMHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12ClN3O2.C6H4ClN3.C6H5N3O.C6H5N3/c1-11(2,3)17-10(16)15-6-14-8-7(12)4-5-13-9(8)15;7-4-1-2-8-6-5(4)9-3-10-6;10-9-3-1-2-5-6(9)8-4-7-5;1-2-5-6(7-3-1)9-4-8-5/h4-6H,1-3H3;1-3H,(H,8,9,10);1-4,10H;1-4H,(H,7,8,9)/p+1.
What are the key properties of tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine?
tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine has a molecular weight of 662.52 g/mol, XLogP of 5.52, 0 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloroimidazo[4,5-b]pyridine-3-carboxylate;7-chloro-1H-imidazo[4,5-b]pyridine;4-hydroxy-1H-imidazo[4,5-b]pyridin-4-ium;1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 159600921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).