3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one

C13H15ClN4O2 — CID 106259151

IUPAC3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc2nc(CCl)n(C3CCN(C)C3=O)c2n1
InChIInChI=1S/C13H15ClN4O2/c1-17-6-5-9(13(17)19)18-10(7-14)15-8-3-4-11(20-2)16-12(8)18/h3-4,9H,5-7H2,1-2H3
InChIKeyDMTAQASTRBGRPN-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.58
Rot. Bonds3

About 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one

3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one (PubChem CID 106259151) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
PubChem CID106259151
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc2nc(CCl)n(C3CCN(C)C3=O)c2n1
InChIInChI=1S/C13H15ClN4O2/c1-17-6-5-9(13(17)19)18-10(7-14)15-8-3-4-11(20-2)16-12(8)18/h3-4,9H,5-7H2,1-2H3
InChIKeyDMTAQASTRBGRPN-UHFFFAOYSA-N
XLogP1.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one (CID 106259151) is 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one is COc1ccc2nc(CCl)n(C3CCN(C)C3=O)c2n1.
What is the InChIKey of 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
The InChIKey is DMTAQASTRBGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-17-6-5-9(13(17)19)18-10(7-14)15-8-3-4-11(20-2)16-12(8)18/h3-4,9H,5-7H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one has a molecular weight of 294.74 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106259151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).