2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde

C22H20N4O2 — CID 174564335

IUPAC2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde
SMILESO=CC(=O)c1c2ccccc2cn1CCCCn1cnc(-c2cccnc2)c1
InChIInChI=1S/C22H20N4O2/c27-15-21(28)22-19-8-2-1-6-18(19)13-26(22)11-4-3-10-25-14-20(24-16-25)17-7-5-9-23-12-17/h1-2,5-9,12-16H,3-4,10-11H2
InChIKeyZJHOUVBBJZBHTD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.76
Rot. Bonds8

About 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde

2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde (PubChem CID 174564335) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde
PubChem CID174564335
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde
SMILESO=CC(=O)c1c2ccccc2cn1CCCCn1cnc(-c2cccnc2)c1
InChIInChI=1S/C22H20N4O2/c27-15-21(28)22-19-8-2-1-6-18(19)13-26(22)11-4-3-10-25-14-20(24-16-25)17-7-5-9-23-12-17/h1-2,5-9,12-16H,3-4,10-11H2
InChIKeyZJHOUVBBJZBHTD-UHFFFAOYSA-N
XLogP3.76
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde (CID 174564335) is 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde is O=CC(=O)c1c2ccccc2cn1CCCCn1cnc(-c2cccnc2)c1.
What is the InChIKey of 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde?
The InChIKey is ZJHOUVBBJZBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-15-21(28)22-19-8-2-1-6-18(19)13-26(22)11-4-3-10-25-14-20(24-16-25)17-7-5-9-23-12-17/h1-2,5-9,12-16H,3-4,10-11H2.
What are the key properties of 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde?
2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde has a molecular weight of 372.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde is sourced from PubChem (CID 174564335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).