1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C20H28N6O3 — CID 72902971

IUPAC1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCOCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCn1cc(C)cn1)CC2
InChIInChI=1S/C20H28N6O3/c1-15-11-23-25(12-15)7-4-17(27)24-9-5-20(6-10-24)19-16(21-14-22-19)3-8-26(20)18(28)13-29-2/h11-12,14H,3-10,13H2,1-2H3,(H,21,22)
InChIKeyUOWFLCPVQAXLIU-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.85
Rot. Bonds5

About 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 72902971) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID72902971
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCOCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCn1cc(C)cn1)CC2
InChIInChI=1S/C20H28N6O3/c1-15-11-23-25(12-15)7-4-17(27)24-9-5-20(6-10-24)19-16(21-14-22-19)3-8-26(20)18(28)13-29-2/h11-12,14H,3-10,13H2,1-2H3,(H,21,22)
InChIKeyUOWFLCPVQAXLIU-UHFFFAOYSA-N
XLogP0.85
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 72902971) is 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCn1cc(C)cn1)CC2.
What is the InChIKey of 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is UOWFLCPVQAXLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-15-11-23-25(12-15)7-4-17(27)24-9-5-20(6-10-24)19-16(21-14-22-19)3-8-26(20)18(28)13-29-2/h11-12,14H,3-10,13H2,1-2H3,(H,21,22).
What are the key properties of 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 400.48 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 72902971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).