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

C45H51N5O3 — CID 154975617

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

3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 154975617) has the molecular formula C45H51N5O3 and a molecular weight of 709.94 g/mol. Its IUPAC name is 3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154975617
• Molecular Formula: C45H51N5O3
• Molecular Weight: 709.94 g/mol
• Exact Mass: 709.40
• IUPAC Name: 3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C45H51N5O3/c1-2-41(33-6-4-3-5-7-33)44(35-11-16-40(51)17-12-35)34-8-13-38(14-9-34)48-22-20-32(21-23-48)29-47-24-26-49(27-25-47)39-15-10-36-30-50(31-37(36)28-39)42-18-19-43(52)46-45(42)53/h3-17,28,32,42,51H,2,18-27,29-31H2,1H3,(H,46,52,53)/b44-41+
• InChIKey: NXBBGRVDWGCDLA-OEVLCYMMSA-N
• XLogP: 6.92
• TPSA: 79.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.94
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 154975617) is 3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5)CC3)CC2)cc1)c1ccccc1.

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

The InChIKey is NXBBGRVDWGCDLA-OEVLCYMMSA-N. The full InChI is InChI=1S/C45H51N5O3/c1-2-41(33-6-4-3-5-7-33)44(35-11-16-40(51)17-12-35)34-8-13-38(14-9-34)48-22-20-32(21-23-48)29-47-24-26-49(27-25-47)39-15-10-36-30-50(31-37(36)28-39)42-18-19-43(52)46-45(42)53/h3-17,28,32,42,51H,2,18-27,29-31H2,1H3,(H,46,52,53)/b44-41+.

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

3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 709.94 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154975617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).