ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate

C21H25N3O6 — CID 4113131

IUPACethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1=C2NCCN2C(=O)C(NC(=O)c2ccccc2)C1(C)COC(C)=O
InChIInChI=1S/C21H25N3O6/c1-4-29-20(28)15-17-22-10-11-24(17)19(27)16(21(15,3)12-30-13(2)25)23-18(26)14-8-6-5-7-9-14/h5-9,16,22H,4,10-12H2,1-3H3,(H,23,26)
InChIKeyOAGUMVHOQFAROO-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.57
Rot. Bonds6

About ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate

ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 4113131) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
PubChem CID4113131
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Nameethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1=C2NCCN2C(=O)C(NC(=O)c2ccccc2)C1(C)COC(C)=O
InChIInChI=1S/C21H25N3O6/c1-4-29-20(28)15-17-22-10-11-24(17)19(27)16(21(15,3)12-30-13(2)25)23-18(26)14-8-6-5-7-9-14/h5-9,16,22H,4,10-12H2,1-3H3,(H,23,26)
InChIKeyOAGUMVHOQFAROO-UHFFFAOYSA-N
XLogP0.57
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate (CID 4113131) is ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate is CCOC(=O)C1=C2NCCN2C(=O)C(NC(=O)c2ccccc2)C1(C)COC(C)=O.
What is the InChIKey of ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is OAGUMVHOQFAROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-4-29-20(28)15-17-22-10-11-24(17)19(27)16(21(15,3)12-30-13(2)25)23-18(26)14-8-6-5-7-9-14/h5-9,16,22H,4,10-12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(acetyloxymethyl)-6-benzamido-7-methyl-5-oxo-1,2,3,6-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 4113131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).