3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde

C29H27N3O2 — CID 89128267

About 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde

3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde (PubChem CID 89128267) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde
• PubChem CID: 89128267
• Molecular Formula: C29H27N3O2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.21
• IUPAC Name: 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde
• SMILES: Cc1cc(-c2nc(-c3ccc4c(c3)CC[C@@H]4NC3CC(C=O)C3)no2)ccc1-c1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-18-13-23(8-10-25(18)20-5-3-2-4-6-20)29-31-28(32-34-29)22-7-11-26-21(16-22)9-12-27(26)30-24-14-19(15-24)17-33/h2-8,10-11,13,16-17,19,24,27,30H,9,12,14-15H2,1H3/t19?,24?,27-/m0/s1
• InChIKey: BBULFUQTAVPVDL-LYFGODJCSA-N
• XLogP: 5.93
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde?

The IUPAC name of 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde (CID 89128267) is 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde.

What is the SMILES notation for 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde?

The canonical SMILES for 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde is Cc1cc(-c2nc(-c3ccc4c(c3)CC[C@@H]4NC3CC(C=O)C3)no2)ccc1-c1ccccc1.

What is the InChIKey of 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde?

The InChIKey is BBULFUQTAVPVDL-LYFGODJCSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-18-13-23(8-10-25(18)20-5-3-2-4-6-20)29-31-28(32-34-29)22-7-11-26-21(16-22)9-12-27(26)30-24-14-19(15-24)17-33/h2-8,10-11,13,16-17,19,24,27,30H,9,12,14-15H2,1H3/t19?,24?,27-/m0/s1.

What are the key properties of 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde?

3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde has a molecular weight of 449.55 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 89128267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).