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

C29H33N5O3 — CID 90368230

IUPACtert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C29H33N5O3/c1-29(2,3)37-28(35)34-17-15-22(16-18-34)30-25-14-13-24-27(32-25)33-26(31-24)21-9-11-23(12-10-21)36-19-20-7-5-4-6-8-20/h4-14,22H,15-19H2,1-3H3,(H2,30,31,32,33)
InChIKeyLAOLVIKHRFUIHZ-UHFFFAOYSA-N
MW499.62 g/mol
LogP6.02
Rot. Bonds6

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

tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 90368230) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
PubChem CID90368230
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Nametert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C29H33N5O3/c1-29(2,3)37-28(35)34-17-15-22(16-18-34)30-25-14-13-24-27(32-25)33-26(31-24)21-9-11-23(12-10-21)36-19-20-7-5-4-6-8-20/h4-14,22H,15-19H2,1-3H3,(H2,30,31,32,33)
InChIKeyLAOLVIKHRFUIHZ-UHFFFAOYSA-N
XLogP6.02
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.02
H-Bond Donors ≤ 52
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]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate (CID 90368230) is tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc3[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]amino]piperidine-1-carboxylate?
The InChIKey is LAOLVIKHRFUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2,3)37-28(35)34-17-15-22(16-18-34)30-25-14-13-24-27(32-25)33-26(31-24)21-9-11-23(12-10-21)36-19-20-7-5-4-6-8-20/h4-14,22H,15-19H2,1-3H3,(H2,30,31,32,33).
What are the key properties of tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90368230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).