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

C28H31N5O3 — CID 122441878

IUPACtert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)36-27(34)33-17-15-32(16-18-33)24-14-13-23-26(30-24)31-25(29-23)21-9-11-22(12-10-21)35-19-20-7-5-4-6-8-20/h4-14H,15-19H2,1-3H3,(H,29,30,31)
InChIKeyVLDTUKMTSIBNNV-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.26
Rot. Bonds5

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

tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 122441878) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID122441878
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Nametert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)36-27(34)33-17-15-32(16-18-33)24-14-13-23-26(30-24)31-25(29-23)21-9-11-22(12-10-21)35-19-20-7-5-4-6-8-20/h4-14H,15-19H2,1-3H3,(H,29,30,31)
InChIKeyVLDTUKMTSIBNNV-UHFFFAOYSA-N
XLogP5.26
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.26
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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (CID 122441878) is tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[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]piperazine-1-carboxylate?
The InChIKey is VLDTUKMTSIBNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-28(2,3)36-27(34)33-17-15-32(16-18-33)24-14-13-23-26(30-24)31-25(29-23)21-9-11-22(12-10-21)35-19-20-7-5-4-6-8-20/h4-14H,15-19H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 5.26, 5 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]piperazine-1-carboxylate is sourced from PubChem (CID 122441878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).