2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone

C20H28N6O3 — CID 72848850

IUPAC2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
SMILESCOCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1cnc(C)c1C)CC2
InChIInChI=1S/C20H28N6O3/c1-14-15(2)25(13-23-14)10-17(27)24-8-5-20(6-9-24)19-16(21-12-22-19)4-7-26(20)18(28)11-29-3/h12-13H,4-11H2,1-3H3,(H,21,22)
InChIKeyAPXUOULEXJBRIT-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.77
Rot. Bonds4

About 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone

2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone (PubChem CID 72848850) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
PubChem CID72848850
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
SMILESCOCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1cnc(C)c1C)CC2
InChIInChI=1S/C20H28N6O3/c1-14-15(2)25(13-23-14)10-17(27)24-8-5-20(6-9-24)19-16(21-12-22-19)4-7-26(20)18(28)11-29-3/h12-13H,4-11H2,1-3H3,(H,21,22)
InChIKeyAPXUOULEXJBRIT-UHFFFAOYSA-N
XLogP0.77
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone (CID 72848850) is 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone is COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1cnc(C)c1C)CC2.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone?
The InChIKey is APXUOULEXJBRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-14-15(2)25(13-23-14)10-17(27)24-8-5-20(6-9-24)19-16(21-12-22-19)4-7-26(20)18(28)11-29-3/h12-13H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone?
2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 72848850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).