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

C29H32N4O3 — CID 90357391

IUPACtert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)36-28(34)33-17-15-21(16-18-33)24-13-14-25-27(30-24)32-26(31-25)22-9-11-23(12-10-22)35-19-20-7-5-4-6-8-20/h4-14,21H,15-19H2,1-3H3,(H,30,31,32)
InChIKeyZXAMENOMEYDZBH-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.32
Rot. Bonds5

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

tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate (PubChem CID 90357391) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate
PubChem CID90357391
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Nametert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)36-28(34)33-17-15-21(16-18-33)24-13-14-25-27(30-24)32-26(31-25)22-9-11-23(12-10-22)35-19-20-7-5-4-6-8-20/h4-14,21H,15-19H2,1-3H3,(H,30,31,32)
InChIKeyZXAMENOMEYDZBH-UHFFFAOYSA-N
XLogP6.32
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate (CID 90357391) is tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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]piperidine-1-carboxylate?
The InChIKey is ZXAMENOMEYDZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29(2,3)36-28(34)33-17-15-21(16-18-33)24-13-14-25-27(30-24)32-26(31-25)22-9-11-23(12-10-22)35-19-20-7-5-4-6-8-20/h4-14,21H,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]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]piperidine-1-carboxylate is sourced from PubChem (CID 90357391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).