tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate

C30H35N5O3 — CID 90368205

IUPACtert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
SMILESCN(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)35-18-8-11-23(19-35)34(4)26-17-16-25-28(32-26)33-27(31-25)22-12-14-24(15-13-22)37-20-21-9-6-5-7-10-21/h5-7,9-10,12-17,23H,8,11,18-20H2,1-4H3,(H,31,32,33)
InChIKeyPIBYIBSLJMQVSJ-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 90368205) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
PubChem CID90368205
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Nametert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
SMILESCN(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)35-18-8-11-23(19-35)34(4)26-17-16-25-28(32-26)33-27(31-25)22-12-14-24(15-13-22)37-20-21-9-6-5-7-10-21/h5-7,9-10,12-17,23H,8,11,18-20H2,1-4H3,(H,31,32,33)
InChIKeyPIBYIBSLJMQVSJ-UHFFFAOYSA-N
XLogP6.04
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate (CID 90368205) is tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate is CN(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is PIBYIBSLJMQVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)35-18-8-11-23(19-35)34(4)26-17-16-25-28(32-26)33-27(31-25)22-12-14-24(15-13-22)37-20-21-9-6-5-7-10-21/h5-7,9-10,12-17,23H,8,11,18-20H2,1-4H3,(H,31,32,33).
What are the key properties of tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90368205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).