4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C27H33N3O5 — CID 58388947

About 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388947) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58388947
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(C)C1CCN(Cc2cc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)on2)CC1
• InChI: InChI=1S/C27H33N3O5/c1-17(2)18-8-10-29(11-9-18)14-19-12-21(35-28-19)16-34-26-5-3-4-22-23(26)15-30(27(22)33)24-7-6-20(31)13-25(24)32/h3-5,12,17-18,24H,6-11,13-16H2,1-2H3
• InChIKey: CKMNVKKMOYRFBY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388947) is 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)C1CCN(Cc2cc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)on2)CC1.

What is the InChIKey of 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is CKMNVKKMOYRFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-17(2)18-8-10-29(11-9-18)14-19-12-21(35-28-19)16-34-26-5-3-4-22-23(26)15-30(27(22)33)24-7-6-20(31)13-25(24)32/h3-5,12,17-18,24H,6-11,13-16H2,1-2H3.

What are the key properties of 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 479.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).