3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H37N3O4 — CID 123460502

About 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 123460502) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 123460502
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)CC(c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)N1CCCCC1
• InChI: InChI=1S/C30H37N3O4/c1-20(2)17-26(32-15-4-3-5-16-32)22-11-9-21(10-12-22)19-37-27-8-6-7-23-24(27)18-33(30(23)36)25-13-14-28(34)31-29(25)35/h6-12,20,25-26H,3-5,13-19H2,1-2H3,(H,31,34,35)
• InChIKey: XMZYOHBGKDTWLL-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 123460502) is 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)CC(c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)N1CCCCC1.

What is the InChIKey of 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XMZYOHBGKDTWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-20(2)17-26(32-15-4-3-5-16-32)22-11-9-21(10-12-22)19-37-27-8-6-7-23-24(27)18-33(30(23)36)25-13-14-28(34)31-29(25)35/h6-12,20,25-26H,3-5,13-19H2,1-2H3,(H,31,34,35).

What are the key properties of 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 503.64 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 123460502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).