methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate

C23H22N6O3 — CID 50788171

IUPACmethyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCCn1c(-c2ccncc2)nc2cccnc21
InChIInChI=1S/C23H22N6O3/c1-32-22(30)17-6-2-3-7-18(17)28-23(31)26-12-5-15-29-20(16-9-13-24-14-10-16)27-19-8-4-11-25-21(19)29/h2-4,6-11,13-14H,5,12,15H2,1H3,(H2,26,28,31)
InChIKeyAPNKKDJERWWVKR-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.49
Rot. Bonds7

About methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate

methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate (PubChem CID 50788171) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate
PubChem CID50788171
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Namemethyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCCn1c(-c2ccncc2)nc2cccnc21
InChIInChI=1S/C23H22N6O3/c1-32-22(30)17-6-2-3-7-18(17)28-23(31)26-12-5-15-29-20(16-9-13-24-14-10-16)27-19-8-4-11-25-21(19)29/h2-4,6-11,13-14H,5,12,15H2,1H3,(H2,26,28,31)
InChIKeyAPNKKDJERWWVKR-UHFFFAOYSA-N
XLogP3.49
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate (CID 50788171) is methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCCn1c(-c2ccncc2)nc2cccnc21.
What is the InChIKey of methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate?
The InChIKey is APNKKDJERWWVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-32-22(30)17-6-2-3-7-18(17)28-23(31)26-12-5-15-29-20(16-9-13-24-14-10-16)27-19-8-4-11-25-21(19)29/h2-4,6-11,13-14H,5,12,15H2,1H3,(H2,26,28,31).
What are the key properties of methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate?
methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate has a molecular weight of 430.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propylcarbamoylamino]benzoate is sourced from PubChem (CID 50788171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).