tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate

C30H35N5O3 — CID 90368141

IUPACtert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)C1
InChIInChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)31-18-22-10-7-17-35(19-22)26-16-15-25-28(33-26)34-27(32-25)23-11-13-24(14-12-23)37-20-21-8-5-4-6-9-21/h4-6,8-9,11-16,22H,7,10,17-20H2,1-3H3,(H,31,36)(H,32,33,34)
InChIKeyWDAGQFALXHBTPI-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 90368141) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate
PubChem CID90368141
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Nametert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)C1
InChIInChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)31-18-22-10-7-17-35(19-22)26-16-15-25-28(33-26)34-27(32-25)23-11-13-24(14-12-23)37-20-21-8-5-4-6-9-21/h4-6,8-9,11-16,22H,7,10,17-20H2,1-3H3,(H,31,36)(H,32,33,34)
InChIKeyWDAGQFALXHBTPI-UHFFFAOYSA-N
XLogP5.95
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate (CID 90368141) is tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)C1.
What is the InChIKey of tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate?
The InChIKey is WDAGQFALXHBTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)31-18-22-10-7-17-35(19-22)26-16-15-25-28(33-26)34-27(32-25)23-11-13-24(14-12-23)37-20-21-8-5-4-6-9-21/h4-6,8-9,11-16,22H,7,10,17-20H2,1-3H3,(H,31,36)(H,32,33,34).
What are the key properties of tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90368141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).