methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate

C22H26N6O2 — CID 19921153

IUPACmethyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(N4CCC(CC(=O)OC)CC4)nc3n2C)cc1
InChIInChI=1S/C22H26N6O2/c1-27-21(16-5-3-15(4-6-16)20(23)24)25-17-7-8-18(26-22(17)27)28-11-9-14(10-12-28)13-19(29)30-2/h3-8,14H,9-13H2,1-2H3,(H3,23,24)
InChIKeyTTYBLEYILXKWBF-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate

methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate (PubChem CID 19921153) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate
PubChem CID19921153
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Namemethyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(N4CCC(CC(=O)OC)CC4)nc3n2C)cc1
InChIInChI=1S/C22H26N6O2/c1-27-21(16-5-3-15(4-6-16)20(23)24)25-17-7-8-18(26-22(17)27)28-11-9-14(10-12-28)13-19(29)30-2/h3-8,14H,9-13H2,1-2H3,(H3,23,24)
InChIKeyTTYBLEYILXKWBF-UHFFFAOYSA-N
XLogP2.70
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid
CID 10527834
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid
CID 10550633
2-Cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10575014
3-(2,4-Difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid
CID 10575488
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylbutanoic acid
CID 10618853
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid
CID 10643455
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid
CID 10718009
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10740466
2-Benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10791611
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,4-dimethylpentanoic acid
CID 11794897
2-[[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
CID 19425794
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
CID 44213004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate (CID 19921153) is methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate is [H]/N=C(\N)c1ccc(-c2nc3ccc(N4CCC(CC(=O)OC)CC4)nc3n2C)cc1.
What is the InChIKey of methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate?
The InChIKey is TTYBLEYILXKWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-27-21(16-5-3-15(4-6-16)20(23)24)25-17-7-8-18(26-22(17)27)28-11-9-14(10-12-28)13-19(29)30-2/h3-8,14H,9-13H2,1-2H3,(H3,23,24).
What are the key properties of methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate?
methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate has a molecular weight of 406.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 19921153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).