1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone

C23H36N4O2 — CID 91939977

IUPAC1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]cnc2C12CCN(CC=C(C)CCC=C(C)C)CC2
InChIInChI=1S/C23H36N4O2/c1-18(2)6-5-7-19(3)8-12-26-14-10-23(11-15-26)22-20(24-17-25-22)9-13-27(23)21(28)16-29-4/h6,8,17H,5,7,9-16H2,1-4H3,(H,24,25)
InChIKeyILZULKFTTHSIFO-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.42
Rot. Bonds7

About 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone

1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone (PubChem CID 91939977) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
PubChem CID91939977
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]cnc2C12CCN(CC=C(C)CCC=C(C)C)CC2
InChIInChI=1S/C23H36N4O2/c1-18(2)6-5-7-19(3)8-12-26-14-10-23(11-15-26)22-20(24-17-25-22)9-13-27(23)21(28)16-29-4/h6,8,17H,5,7,9-16H2,1-4H3,(H,24,25)
InChIKeyILZULKFTTHSIFO-UHFFFAOYSA-N
XLogP3.42
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone (CID 91939977) is 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone is COCC(=O)N1CCc2[nH]cnc2C12CCN(CC=C(C)CCC=C(C)C)CC2.
What is the InChIKey of 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
The InChIKey is ILZULKFTTHSIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-18(2)6-5-7-19(3)8-12-26-14-10-23(11-15-26)22-20(24-17-25-22)9-13-27(23)21(28)16-29-4/h6,8,17H,5,7,9-16H2,1-4H3,(H,24,25).
What are the key properties of 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone has a molecular weight of 400.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(3,7-dimethylocta-2,6-dienyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone is sourced from PubChem (CID 91939977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).