3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H62ClN5O9 — CID 152679174

About 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 152679174) has the molecular formula C52H62ClN5O9 and a molecular weight of 936.55 g/mol. Its IUPAC name is 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 152679174
• Molecular Formula: C52H62ClN5O9
• Molecular Weight: 936.55 g/mol
• Exact Mass: 935.42
• IUPAC Name: 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(NCCOCCOCCOCCOCCC(=O)N4CCN(CCOc5ccc(/C(=C(/CCCl)c6ccccc6)c6ccccc6)cc5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C52H62ClN5O9/c53-22-20-43(39-8-3-1-4-9-39)50(40-10-5-2-6-11-40)41-14-16-42(17-15-41)67-31-28-56-24-26-57(27-25-56)49(60)21-29-63-32-34-65-36-37-66-35-33-64-30-23-54-46-13-7-12-44-45(46)38-58(52(44)62)47-18-19-48(59)55-51(47)61/h1-17,47,54H,18-38H2,(H,55,59,61)/b50-43-
• InChIKey: ZNDYQFSHXPSHBL-BRGRJDHNSA-N
• XLogP: 6.13
• TPSA: 148.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.55
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 152679174) is 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCCOCCOCCOCCOCCC(=O)N4CCN(CCOc5ccc(/C(=C(/CCCl)c6ccccc6)c6ccccc6)cc5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZNDYQFSHXPSHBL-BRGRJDHNSA-N. The full InChI is InChI=1S/C52H62ClN5O9/c53-22-20-43(39-8-3-1-4-9-39)50(40-10-5-2-6-11-40)41-14-16-42(17-15-41)67-31-28-56-24-26-57(27-25-56)49(60)21-29-63-32-34-65-36-37-66-35-33-64-30-23-54-46-13-7-12-44-45(46)38-58(52(44)62)47-18-19-48(59)55-51(47)61/h1-17,47,54H,18-38H2,(H,55,59,61)/b50-43-.

What are the key properties of 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 936.55 g/mol, XLogP of 6.13, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 152679174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).