4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide

C43H41N5O7 — CID 170775293

About 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide

4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide (PubChem CID 170775293) has the molecular formula C43H41N5O7 and a molecular weight of 739.83 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide
• PubChem CID: 170775293
• Molecular Formula: C43H41N5O7
• Molecular Weight: 739.83 g/mol
• Exact Mass: 739.30
• IUPAC Name: 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
• InChI: InChI=1S/C43H41N5O7/c1-44-41(51)28-4-2-27(3-5-28)35-13-6-29-25-32(49)8-15-36(29)40(35)55-34-11-9-33(10-12-34)54-23-22-46-18-20-47(21-19-46)31-7-14-37-30(24-31)26-48(43(37)53)38-16-17-39(50)45-42(38)52/h2-15,24-25,38,49H,16-23,26H2,1H3,(H,44,51)(H,45,50,52)
• InChIKey: HACSYIJBVCZAPK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide?

The IUPAC name of 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide (CID 170775293) is 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide?

The canonical SMILES for 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide?

The InChIKey is HACSYIJBVCZAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5O7/c1-44-41(51)28-4-2-27(3-5-28)35-13-6-29-25-32(49)8-15-36(29)40(35)55-34-11-9-33(10-12-34)54-23-22-46-18-20-47(21-19-46)31-7-14-37-30(24-31)26-48(43(37)53)38-16-17-39(50)45-42(38)52/h2-15,24-25,38,49H,16-23,26H2,1H3,(H,44,51)(H,45,50,52).

What are the key properties of 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide?

4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide has a molecular weight of 739.83 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-hydroxynaphthalen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 170775293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).