ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate

C21H23N5O3 — CID 46286527

IUPACethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCC(n2cnc3cccnc32)CC1
InChIInChI=1S/C21H23N5O3/c1-2-29-20(27)16-6-3-4-7-17(16)24-21(28)25-12-9-15(10-13-25)26-14-23-18-8-5-11-22-19(18)26/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,24,28)
InChIKeyFXJHPCPRJIBEBQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate

ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate (PubChem CID 46286527) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate
PubChem CID46286527
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nameethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCC(n2cnc3cccnc32)CC1
InChIInChI=1S/C21H23N5O3/c1-2-29-20(27)16-6-3-4-7-17(16)24-21(28)25-12-9-15(10-13-25)26-14-23-18-8-5-11-22-19(18)26/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,24,28)
InChIKeyFXJHPCPRJIBEBQ-UHFFFAOYSA-N
XLogP3.48
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate (CID 46286527) is ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCC(n2cnc3cccnc32)CC1.
What is the InChIKey of ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate?
The InChIKey is FXJHPCPRJIBEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-2-29-20(27)16-6-3-4-7-17(16)24-21(28)25-12-9-15(10-13-25)26-14-23-18-8-5-11-22-19(18)26/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,24,28).
What are the key properties of ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate?
ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate has a molecular weight of 393.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 46286527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).