tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate

C29H32N4O4 — CID 122451441

IUPACtert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C29H32N4O4/c1-29(2,3)37-28(34)33-17-15-23(16-18-33)36-25-14-13-24-27(31-25)32-26(30-24)21-9-11-22(12-10-21)35-19-20-7-5-4-6-8-20/h4-14,23H,15-19H2,1-3H3,(H,30,31,32)
InChIKeyYVVQBTQLKWZODI-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.98
Rot. Bonds6

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

tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate (PubChem CID 122451441) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate
PubChem CID122451441
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Nametert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C29H32N4O4/c1-29(2,3)37-28(34)33-17-15-23(16-18-33)36-25-14-13-24-27(31-25)32-26(30-24)21-9-11-22(12-10-21)35-19-20-7-5-4-6-8-20/h4-14,23H,15-19H2,1-3H3,(H,30,31,32)
InChIKeyYVVQBTQLKWZODI-UHFFFAOYSA-N
XLogP5.98
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate (CID 122451441) is tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate?
The InChIKey is YVVQBTQLKWZODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-29(2,3)37-28(34)33-17-15-23(16-18-33)36-25-14-13-24-27(31-25)32-26(30-24)21-9-11-22(12-10-21)35-19-20-7-5-4-6-8-20/h4-14,23H,15-19H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 122451441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).