4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C38H49N7O7 — CID 167146527

About 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167146527) has the molecular formula C38H49N7O7 and a molecular weight of 715.85 g/mol. Its IUPAC name is 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167146527
• Molecular Formula: C38H49N7O7
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.37
• IUPAC Name: 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(CC(=O)N4CCC(CCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1N
• InChI: InChI=1S/C38H49N7O7/c1-51-32-23-27(5-6-29(32)39)42-16-11-26(12-17-42)43-20-18-41(19-21-43)24-34(47)44-14-9-25(10-15-44)13-22-52-31-4-2-3-28-35(31)38(50)45(37(28)49)30-7-8-33(46)40-36(30)48/h2-6,23,25-26,30H,7-22,24,39H2,1H3,(H,40,46,48)
• InChIKey: TVYKPUVDSQLTFS-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 158.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167146527) is 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(CC(=O)N4CCC(CCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1N.

What is the InChIKey of 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is TVYKPUVDSQLTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O7/c1-51-32-23-27(5-6-29(32)39)42-16-11-26(12-17-42)43-20-18-41(19-21-43)24-34(47)44-14-9-25(10-15-44)13-22-52-31-4-2-3-28-35(31)38(50)45(37(28)49)30-7-8-33(46)40-36(30)48/h2-6,23,25-26,30H,7-22,24,39H2,1H3,(H,40,46,48).

What are the key properties of 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 715.85 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167146527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).