(3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H53N5O4 — CID 146619197

About (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146619197) has the molecular formula C47H53N5O4 and a molecular weight of 751.97 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146619197
• Molecular Formula: C47H53N5O4
• Molecular Weight: 751.97 g/mol
• Exact Mass: 751.41
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C47H53N5O4/c1-2-3-9-41(34-7-5-4-6-8-34)45(36-12-17-40(53)18-13-36)35-10-14-38(15-11-35)50-24-22-33(23-25-50)31-49-26-28-51(29-27-49)39-16-19-42-37(30-39)32-52(47(42)56)43-20-21-44(54)48-46(43)55/h4-8,10-19,30,33,43,53H,2-3,9,20-29,31-32H2,1H3,(H,48,54,55)/b45-41+/t43-/m0/s1
• InChIKey: OOFJISBETUPVPE-TYENSZMBSA-N
• XLogP: 7.34
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.97
LogP ≤ 5	7.34
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146619197) is (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

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

The InChIKey is OOFJISBETUPVPE-TYENSZMBSA-N. The full InChI is InChI=1S/C47H53N5O4/c1-2-3-9-41(34-7-5-4-6-8-34)45(36-12-17-40(53)18-13-36)35-10-14-38(15-11-35)50-24-22-33(23-25-50)31-49-26-28-51(29-27-49)39-16-19-42-37(30-39)32-52(47(42)56)43-20-21-44(54)48-46(43)55/h4-8,10-19,30,33,43,53H,2-3,9,20-29,31-32H2,1H3,(H,48,54,55)/b45-41+/t43-/m0/s1.

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

(3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 751.97 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146619197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).