formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine

C22H23N5O5 — CID 137404879

About formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine

formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine (PubChem CID 137404879) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
• PubChem CID: 137404879
• Molecular Formula: C22H23N5O5
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.17
• IUPAC Name: formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
• SMILES: COc1cc(Cn2cnc3cc(-c4cnn(C)c4)cnc32)cc2c1OC(C)CO2.O=CO
• InChI: InChI=1S/C21H21N5O3.CH2O2/c1-13-11-28-19-5-14(4-18(27-3)20(19)29-13)9-26-12-23-17-6-15(7-22-21(17)26)16-8-24-25(2)10-16;2-1-3/h4-8,10,12-13H,9,11H2,1-3H3;1H,(H,2,3)
• InChIKey: PEHBVGJTPUGACG-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?

The IUPAC name of formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine (CID 137404879) is formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine.

What is the SMILES notation for formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?

The canonical SMILES for formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine is COc1cc(Cn2cnc3cc(-c4cnn(C)c4)cnc32)cc2c1OC(C)CO2.O=CO.

What is the InChIKey of formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?

The InChIKey is PEHBVGJTPUGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.CH2O2/c1-13-11-28-19-5-14(4-18(27-3)20(19)29-13)9-26-12-23-17-6-15(7-22-21(17)26)16-8-24-25(2)10-16;2-1-3/h4-8,10,12-13H,9,11H2,1-3H3;1H,(H,2,3).

What are the key properties of formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?

formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine has a molecular weight of 437.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;3-[(5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 137404879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).