3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C43H49N5O3 — CID 154975600

About 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 154975600) has the molecular formula C43H49N5O3 and a molecular weight of 683.90 g/mol. Its IUPAC name is 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154975600
• Molecular Formula: C43H49N5O3
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.38
• IUPAC Name: 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(CCCCNc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C43H49N5O3/c1-2-39(31-8-4-3-5-9-31)42(33-13-18-38(49)19-14-33)32-11-16-37(17-12-32)47-26-24-46(25-27-47)23-7-6-22-44-36-15-10-34-29-48(30-35(34)28-36)40-20-21-41(50)45-43(40)51/h3-5,8-19,28,40,44,49H,2,6-7,20-27,29-30H2,1H3,(H,45,50,51)/b42-39+
• InChIKey: QFKBGTGGOYOWQY-VJSBBTEDSA-N
• XLogP: 6.90
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 154975600) is 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(CCCCNc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QFKBGTGGOYOWQY-VJSBBTEDSA-N. The full InChI is InChI=1S/C43H49N5O3/c1-2-39(31-8-4-3-5-9-31)42(33-13-18-38(49)19-14-33)32-11-16-37(17-12-32)47-26-24-46(25-27-47)23-7-6-22-44-36-15-10-34-29-48(30-35(34)28-36)40-20-21-41(50)45-43(40)51/h3-5,8-19,28,40,44,49H,2,6-7,20-27,29-30H2,1H3,(H,45,50,51)/b42-39+.

What are the key properties of 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 683.90 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]butylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154975600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).