methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate

C26H26N6O3 — CID 53206051

IUPACmethyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1
InChIInChI=1S/C26H26N6O3/c1-35-25(33)20-10-5-6-11-21(20)29-26(34)31-16-14-30(15-17-31)18-23-28-22-12-7-13-27-24(22)32(23)19-8-3-2-4-9-19/h2-13H,14-18H2,1H3,(H,29,34)
InChIKeyAZBUCXJMRDNANA-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 53206051) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID53206051
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Namemethyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1
InChIInChI=1S/C26H26N6O3/c1-35-25(33)20-10-5-6-11-21(20)29-26(34)31-16-14-30(15-17-31)18-23-28-22-12-7-13-27-24(22)32(23)19-8-3-2-4-9-19/h2-13H,14-18H2,1H3,(H,29,34)
InChIKeyAZBUCXJMRDNANA-UHFFFAOYSA-N
XLogP3.56
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-butan-2-yl-4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carboxamide
CID 50830761
N-(2-methoxy-5-methylphenyl)-4-[[3-(4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 53022682
N-(2-chlorophenyl)-4-[[3-(4-ethoxyphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 53022633
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
4-[[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 53120860
N-tert-butyl-4-[[3-(4-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 53022630
N-(2,5-difluorophenyl)-4-[[3-(3-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 53007715
N-[(4-fluorophenyl)methyl]-4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carboxamide
CID 50830755
N-(2,4-dimethoxyphenyl)-4-[[3-(3-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 53120938
4-[[3-(3-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 53120952
N-butan-2-yl-4-[[3-(4-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 53022625
4-[[3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 53022709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 53206051) is methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is AZBUCXJMRDNANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-35-25(33)20-10-5-6-11-21(20)29-26(34)31-16-14-30(15-17-31)18-23-28-22-12-7-13-27-24(22)32(23)19-8-3-2-4-9-19/h2-13H,14-18H2,1H3,(H,29,34).
What are the key properties of methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 470.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 53206051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).