3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H57N7O5 — CID 165406992

About 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165406992) has the molecular formula C50H57N7O5 and a molecular weight of 836.05 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165406992
• Molecular Formula: C50H57N7O5
• Molecular Weight: 836.05 g/mol
• Exact Mass: 835.44
• IUPAC Name: 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(/c1ccc(O)cc1)c1ccc(N2CCN(C(=O)N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C50H57N7O5/c1-2-43(36-6-4-3-5-7-36)47(38-10-15-42(58)16-11-38)37-8-12-40(13-9-37)53-28-30-56(31-29-53)50(62)55-22-20-35(21-23-55)33-52-24-26-54(27-25-52)41-14-17-44-39(32-41)34-57(49(44)61)45-18-19-46(59)51-48(45)60/h3-17,32,35,45,58H,2,18-31,33-34H2,1H3,(H,51,59,60)/b47-43-
• InChIKey: MCOFJKNALHAGNY-DXQPIMRTSA-N
• XLogP: 6.30
• TPSA: 119.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.05
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165406992) is 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(/c1ccc(O)cc1)c1ccc(N2CCN(C(=O)N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MCOFJKNALHAGNY-DXQPIMRTSA-N. The full InChI is InChI=1S/C50H57N7O5/c1-2-43(36-6-4-3-5-7-36)47(38-10-15-42(58)16-11-38)37-8-12-40(13-9-37)53-28-30-56(31-29-53)50(62)55-22-20-35(21-23-55)33-52-24-26-54(27-25-52)41-14-17-44-39(32-41)34-57(49(44)61)45-18-19-46(59)51-48(45)60/h3-17,32,35,45,58H,2,18-31,33-34H2,1H3,(H,51,59,60)/b47-43-.

What are the key properties of 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 836.05 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165406992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).