3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H36N4O5 — CID 170701990

About 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170701990) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170701990
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc(CN2CCOCC23CCC(Nc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)CC3)cc1
• InChI: InChI=1S/C30H36N4O5/c1-38-22-7-5-20(6-8-22)17-33-15-16-39-19-30(33)13-11-21(12-14-30)31-25-4-2-3-23-24(25)18-34(29(23)37)26-9-10-27(35)32-28(26)36/h2-8,21,26,31H,9-19H2,1H3,(H,32,35,36)
• InChIKey: XFDRXXPFJLTWOR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170701990) is 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(CN2CCOCC23CCC(Nc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)CC3)cc1.

What is the InChIKey of 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XFDRXXPFJLTWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-38-22-7-5-20(6-8-22)17-33-15-16-39-19-30(33)13-11-21(12-14-30)31-25-4-2-3-23-24(25)18-34(29(23)37)26-9-10-27(35)32-28(26)36/h2-8,21,26,31H,9-19H2,1H3,(H,32,35,36).

What are the key properties of 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 532.64 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170701990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).