2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

C27H29N5O2 — CID 58559358

About 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (PubChem CID 58559358) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
• PubChem CID: 58559358
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
• SMILES: Cc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CC=O
• InChI: InChI=1S/C27H29N5O2/c1-17-12-20(13-18(2)21(17)8-11-33)25-29-26(34-31-25)24-22-7-9-27(3,4)14-23(22)32(30-24)16-19-6-5-10-28-15-19/h5-6,10-13,15H,7-9,14,16H2,1-4H3
• InChIKey: BGJRFQGLUSOVDF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 86.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

The IUPAC name of 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (CID 58559358) is 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.

What is the SMILES notation for 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

The canonical SMILES for 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is Cc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CC=O.

What is the InChIKey of 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

The InChIKey is BGJRFQGLUSOVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17-12-20(13-18(2)21(17)8-11-33)25-29-26(34-31-25)24-22-7-9-27(3,4)14-23(22)32(30-24)16-19-6-5-10-28-15-19/h5-6,10-13,15H,7-9,14,16H2,1-4H3.

What are the key properties of 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde has a molecular weight of 455.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is sourced from PubChem (CID 58559358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).