3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H35N3O5 — CID 163787120

About 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163787120) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163787120
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCN(CCOC1C=CC=CC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C31H35N3O5/c1-2-33(17-18-38-24-7-4-3-5-8-24)19-22-11-13-23(14-12-22)21-39-28-10-6-9-25-26(28)20-34(31(25)37)27-15-16-29(35)32-30(27)36/h3-7,9-14,24,27H,2,8,15-21H2,1H3,(H,32,35,36)
• InChIKey: MTMMRWQKALOPLF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163787120) is 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN(CCOC1C=CC=CC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MTMMRWQKALOPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-2-33(17-18-38-24-7-4-3-5-8-24)19-22-11-13-23(14-12-22)21-39-28-10-6-9-25-26(28)20-34(31(25)37)27-15-16-29(35)32-30(27)36/h3-7,9-14,24,27H,2,8,15-21H2,1H3,(H,32,35,36).

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

3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 529.64 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163787120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).