(2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one

C20H28N6O3 — CID 97274219

IUPAC(2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)COC)n1cccn1
InChIInChI=1S/C20H28N6O3/c1-3-16(26-9-4-8-23-26)19(28)24-11-6-20(7-12-24)18-15(21-14-22-18)5-10-25(20)17(27)13-29-2/h4,8-9,14,16H,3,5-7,10-13H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyMCEIWUVBCUGGJS-MRXNPFEDSA-N
MW400.48 g/mol
LogP1.11
Rot. Bonds5

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

(2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one (PubChem CID 97274219) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one
PubChem CID97274219
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name(2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)COC)n1cccn1
InChIInChI=1S/C20H28N6O3/c1-3-16(26-9-4-8-23-26)19(28)24-11-6-20(7-12-24)18-15(21-14-22-18)5-10-25(20)17(27)13-29-2/h4,8-9,14,16H,3,5-7,10-13H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyMCEIWUVBCUGGJS-MRXNPFEDSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one (CID 97274219) is (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one is CC[C@H](C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)COC)n1cccn1.
What is the InChIKey of (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one?
The InChIKey is MCEIWUVBCUGGJS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-3-16(26-9-4-8-23-26)19(28)24-11-6-20(7-12-24)18-15(21-14-22-18)5-10-25(20)17(27)13-29-2/h4,8-9,14,16H,3,5-7,10-13H2,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one?
(2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one has a molecular weight of 400.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(2-methoxyacetyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 97274219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).